GENERAL INFO

Title: 000037526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -938.626289930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9142 0.0424 1.6369 3.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8068 -98.3369 -124.6884 -11.0915 4.1098 -1.6349

JOB |

Energies

Energy Value Units
SCF Done: -938.626258465 Eh
Zero-point correction 0.336499 Eh
Thermal correction to Energy 0.357705 Eh
Thermal correction to Enthalpy 0.358650 Eh
Thermal correction to Gibbs Free Energy 0.283903 Eh
Sum of electronic and zero-point Energies -938.289760 Eh
Sum of electronic and thermal Energies -938.268553 Eh
Sum of electronic and thermal Enthalpies -938.267609 Eh
Sum of electronic and thermal Free Energies -938.342356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8860 -0.2878 -1.6606 3.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7489 -101.5705 -124.8764 13.7165 -2.7214 0.6298

Report data Creative Commons License
This HTML file Creative Commons License