GENERAL INFO

Title: 000070518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.139924143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0440 1.5260 0.1397 3.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0046 -64.2963 -75.5405 8.1850 0.7280 0.8647

JOB |

Energies

Energy Value Units
SCF Done: -518.139918325 Eh
Zero-point correction 0.209639 Eh
Thermal correction to Energy 0.220453 Eh
Thermal correction to Enthalpy 0.221397 Eh
Thermal correction to Gibbs Free Energy 0.173178 Eh
Sum of electronic and zero-point Energies -517.930280 Eh
Sum of electronic and thermal Energies -517.919466 Eh
Sum of electronic and thermal Enthalpies -517.918522 Eh
Sum of electronic and thermal Free Energies -517.966740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0347 1.5470 -0.1120 3.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3715 -64.4066 -75.5654 -8.3591 0.6040 -0.6769

Report data Creative Commons License
This HTML file Creative Commons License