GENERAL INFO

Title: 000192888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 3
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: -798.683030620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0321 -0.0156 -1.7232 2.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0677 -108.6858 -100.3590 -0.3230 9.2483 0.0428

JOB |

Energies

Energy Value Units
SCF Done: -798.683036455 Eh
Zero-point correction 0.221864 Eh
Thermal correction to Energy 0.236876 Eh
Thermal correction to Enthalpy 0.237820 Eh
Thermal correction to Gibbs Free Energy 0.178560 Eh
Sum of electronic and zero-point Energies -798.461172 Eh
Sum of electronic and thermal Energies -798.446160 Eh
Sum of electronic and thermal Enthalpies -798.445216 Eh
Sum of electronic and thermal Free Energies -798.504477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0637 0.0039 -1.7039 2.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1729 -108.6890 -100.7928 -0.0388 8.0211 -0.0232

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