GENERAL INFO

Title: 000183442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 2
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: -705.095137930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9472 -0.9800 -0.0034 2.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3028 -95.4782 -94.5832 -8.7846 -0.0040 -0.0245

JOB |

Energies

Energy Value Units
SCF Done: -705.095145402 Eh
Zero-point correction 0.185649 Eh
Thermal correction to Energy 0.198179 Eh
Thermal correction to Enthalpy 0.199123 Eh
Thermal correction to Gibbs Free Energy 0.145822 Eh
Sum of electronic and zero-point Energies -704.909497 Eh
Sum of electronic and thermal Energies -704.896967 Eh
Sum of electronic and thermal Enthalpies -704.896023 Eh
Sum of electronic and thermal Free Energies -704.949323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9330 -1.0077 -0.0034 2.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1088 -95.5857 -94.5832 -8.3731 -0.0044 -0.0247

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