GENERAL INFO

Title: 000021342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 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: -743.381514881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1077 -3.5483 -1.5627 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0091 -89.9575 -99.3196 -1.4198 -5.8542 -1.4194

JOB |

Energies

Energy Value Units
SCF Done: -743.381524081 Eh
Zero-point correction 0.205533 Eh
Thermal correction to Energy 0.220145 Eh
Thermal correction to Enthalpy 0.221089 Eh
Thermal correction to Gibbs Free Energy 0.162321 Eh
Sum of electronic and zero-point Energies -743.175991 Eh
Sum of electronic and thermal Energies -743.161380 Eh
Sum of electronic and thermal Enthalpies -743.160435 Eh
Sum of electronic and thermal Free Energies -743.219203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8092 3.7742 -1.1651 4.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9636 -89.8963 -98.4710 -3.5252 6.5325 1.7711

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