GENERAL INFO

Title: 000058846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -610.199421294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8027 -2.7482 3.2742 6.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5281 -79.1375 -89.8405 -8.5163 -3.5415 -3.3645

JOB |

Energies

Energy Value Units
SCF Done: -610.199436787 Eh
Zero-point correction 0.202960 Eh
Thermal correction to Energy 0.217256 Eh
Thermal correction to Enthalpy 0.218200 Eh
Thermal correction to Gibbs Free Energy 0.161695 Eh
Sum of electronic and zero-point Energies -609.996476 Eh
Sum of electronic and thermal Energies -609.982181 Eh
Sum of electronic and thermal Enthalpies -609.981237 Eh
Sum of electronic and thermal Free Energies -610.037742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7450 3.5614 -2.4780 6.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2143 -78.3946 -90.8006 8.0331 5.1027 0.1437

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