GENERAL INFO

Title: 000085616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54166
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: -798.651906897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0850 3.3025 1.0661 5.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4008 -103.3628 -100.3956 -1.4165 -1.8574 1.9362

JOB |

Energies

Energy Value Units
SCF Done: -798.651907725 Eh
Zero-point correction 0.220788 Eh
Thermal correction to Energy 0.236291 Eh
Thermal correction to Enthalpy 0.237236 Eh
Thermal correction to Gibbs Free Energy 0.176861 Eh
Sum of electronic and zero-point Energies -798.431120 Eh
Sum of electronic and thermal Energies -798.415616 Eh
Sum of electronic and thermal Enthalpies -798.414672 Eh
Sum of electronic and thermal Free Energies -798.475046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9797 3.3528 -1.2845 5.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3040 -104.0483 -100.3820 0.7119 -1.0332 -1.6643

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