GENERAL INFO

Title: 000147441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78039
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: -798.532538898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7876 -2.0268 -0.0082 2.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2505 -116.9681 -102.4374 -10.8290 0.9495 0.1438

JOB |

Energies

Energy Value Units
SCF Done: -798.532552874 Eh
Zero-point correction 0.221286 Eh
Thermal correction to Energy 0.236266 Eh
Thermal correction to Enthalpy 0.237210 Eh
Thermal correction to Gibbs Free Energy 0.179435 Eh
Sum of electronic and zero-point Energies -798.311267 Eh
Sum of electronic and thermal Energies -798.296287 Eh
Sum of electronic and thermal Enthalpies -798.295343 Eh
Sum of electronic and thermal Free Energies -798.353118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1530 -1.8432 -0.0393 2.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7419 -111.4384 -102.4307 16.8774 1.4804 -0.1390

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