GENERAL INFO

Title: 000071183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1054.31131321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4720 0.3592 -2.9154 12.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9501 -129.0413 -118.5288 17.4843 4.3390 3.0928

JOB |

Energies

Energy Value Units
SCF Done: -1054.31129883 Eh
Zero-point correction 0.393259 Eh
Thermal correction to Energy 0.414775 Eh
Thermal correction to Enthalpy 0.415720 Eh
Thermal correction to Gibbs Free Energy 0.340939 Eh
Sum of electronic and zero-point Energies -1053.918040 Eh
Sum of electronic and thermal Energies -1053.896523 Eh
Sum of electronic and thermal Enthalpies -1053.895579 Eh
Sum of electronic and thermal Free Energies -1053.970360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6933 -2.7253 2.9727 12.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0377 -126.4931 -117.3136 -11.0591 -17.2946 -3.6812

Report data Creative Commons License
This HTML file Creative Commons License