GENERAL INFO

Title: 000130584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -856.338830718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2474 2.7462 0.0029 4.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3600 -115.9864 -110.8503 -3.7144 0.0097 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -856.338826341 Eh
Zero-point correction 0.201672 Eh
Thermal correction to Energy 0.215924 Eh
Thermal correction to Enthalpy 0.216868 Eh
Thermal correction to Gibbs Free Energy 0.160448 Eh
Sum of electronic and zero-point Energies -856.137154 Eh
Sum of electronic and thermal Energies -856.122903 Eh
Sum of electronic and thermal Enthalpies -856.121958 Eh
Sum of electronic and thermal Free Energies -856.178378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2303 -2.7662 -0.0029 4.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6112 -115.6402 -110.8502 3.9171 -0.0089 -0.0079

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