GENERAL INFO

Title: 000056487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36435
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: -724.717663061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6164 -2.7137 2.6290 3.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6411 -103.5446 -89.1560 -4.7831 -0.9356 -5.0382

JOB |

Energies

Energy Value Units
SCF Done: -724.717649301 Eh
Zero-point correction 0.241674 Eh
Thermal correction to Energy 0.256001 Eh
Thermal correction to Enthalpy 0.256945 Eh
Thermal correction to Gibbs Free Energy 0.200008 Eh
Sum of electronic and zero-point Energies -724.475976 Eh
Sum of electronic and thermal Energies -724.461648 Eh
Sum of electronic and thermal Enthalpies -724.460704 Eh
Sum of electronic and thermal Free Energies -724.517641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7501 1.9801 -3.1893 3.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0447 -104.7114 -88.0938 4.4097 -1.5783 -0.4212

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