GENERAL INFO

Title: 000102866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 2
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: -724.674149006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1481 -3.5798 -0.1583 3.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6466 -95.1308 -90.9585 3.6587 -5.0940 10.2917

JOB |

Energies

Energy Value Units
SCF Done: -724.674108745 Eh
Zero-point correction 0.239098 Eh
Thermal correction to Energy 0.254061 Eh
Thermal correction to Enthalpy 0.255005 Eh
Thermal correction to Gibbs Free Energy 0.196474 Eh
Sum of electronic and zero-point Energies -724.435011 Eh
Sum of electronic and thermal Energies -724.420048 Eh
Sum of electronic and thermal Enthalpies -724.419104 Eh
Sum of electronic and thermal Free Energies -724.477634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3921 3.5582 0.2229 3.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2951 -93.4212 -93.0449 3.4814 4.7028 -10.9761

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