GENERAL INFO

Title: 000156214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 4
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: -933.915416118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2953 0.9074 0.7409 3.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4776 -110.9682 -115.3148 12.5443 10.0617 7.3291

JOB |

Energies

Energy Value Units
SCF Done: -933.915396723 Eh
Zero-point correction 0.249336 Eh
Thermal correction to Energy 0.266929 Eh
Thermal correction to Enthalpy 0.267873 Eh
Thermal correction to Gibbs Free Energy 0.201504 Eh
Sum of electronic and zero-point Energies -933.666061 Eh
Sum of electronic and thermal Energies -933.648468 Eh
Sum of electronic and thermal Enthalpies -933.647524 Eh
Sum of electronic and thermal Free Energies -933.713892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2767 -1.2226 0.0155 3.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1763 -106.1170 -120.7727 -16.1017 -0.0035 -0.1466

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