GENERAL INFO

Title: 000174703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -723.505475981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0543 -2.1231 1.2594 3.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3347 -87.8744 -103.1233 5.4707 7.0765 -3.7085

JOB |

Energies

Energy Value Units
SCF Done: -723.505454864 Eh
Zero-point correction 0.219082 Eh
Thermal correction to Energy 0.232757 Eh
Thermal correction to Enthalpy 0.233701 Eh
Thermal correction to Gibbs Free Energy 0.177426 Eh
Sum of electronic and zero-point Energies -723.286373 Eh
Sum of electronic and thermal Energies -723.272698 Eh
Sum of electronic and thermal Enthalpies -723.271754 Eh
Sum of electronic and thermal Free Energies -723.328028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1081 2.0318 -1.3203 3.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1556 -88.0099 -102.9577 -5.5222 -6.9302 -4.1491

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