GENERAL INFO

Title: 000059489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -981.199051354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6567 -0.4406 1.9010 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9666 -128.6167 -137.2843 -2.0388 -3.5336 1.4931

JOB |

Energies

Energy Value Units
SCF Done: -981.199064695 Eh
Zero-point correction 0.415677 Eh
Thermal correction to Energy 0.439826 Eh
Thermal correction to Enthalpy 0.440770 Eh
Thermal correction to Gibbs Free Energy 0.357811 Eh
Sum of electronic and zero-point Energies -980.783387 Eh
Sum of electronic and thermal Energies -980.759239 Eh
Sum of electronic and thermal Enthalpies -980.758294 Eh
Sum of electronic and thermal Free Energies -980.841254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6912 0.1217 1.8814 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0734 -128.4505 -136.8199 -1.8116 3.0789 -2.6849

Report data Creative Commons License
This HTML file Creative Commons License