GENERAL INFO

Title: 000154231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -874.798710239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8052 -0.7293 -0.2539 1.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0844 -103.7496 -108.3064 19.6102 -10.9397 6.6084

JOB |

Energies

Energy Value Units
SCF Done: -874.798696115 Eh
Zero-point correction 0.234176 Eh
Thermal correction to Energy 0.250579 Eh
Thermal correction to Enthalpy 0.251523 Eh
Thermal correction to Gibbs Free Energy 0.188721 Eh
Sum of electronic and zero-point Energies -874.564520 Eh
Sum of electronic and thermal Energies -874.548117 Eh
Sum of electronic and thermal Enthalpies -874.547173 Eh
Sum of electronic and thermal Free Energies -874.609975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8040 0.7438 -0.2182 1.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4489 -103.1874 -108.7920 19.0076 11.8328 -6.2677

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