GENERAL INFO

Title: 000100054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82292
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: -798.669390744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0406 -1.7595 1.6822 4.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7320 -102.7029 -100.7041 -3.1985 1.7518 -3.9425

JOB |

Energies

Energy Value Units
SCF Done: -798.669406144 Eh
Zero-point correction 0.224651 Eh
Thermal correction to Energy 0.238773 Eh
Thermal correction to Enthalpy 0.239718 Eh
Thermal correction to Gibbs Free Energy 0.182786 Eh
Sum of electronic and zero-point Energies -798.444756 Eh
Sum of electronic and thermal Energies -798.430633 Eh
Sum of electronic and thermal Enthalpies -798.429689 Eh
Sum of electronic and thermal Free Energies -798.486621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1271 -1.5514 1.6769 4.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4183 -102.9816 -100.7478 -3.2371 1.7281 -3.8794

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