GENERAL INFO

Title: 000150846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -628.961944483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1291 -0.7157 -1.7316 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5524 -85.8889 -77.4123 -9.5487 0.7100 -5.4734

JOB |

Energies

Energy Value Units
SCF Done: -628.961945461 Eh
Zero-point correction 0.174486 Eh
Thermal correction to Energy 0.185616 Eh
Thermal correction to Enthalpy 0.186560 Eh
Thermal correction to Gibbs Free Energy 0.135334 Eh
Sum of electronic and zero-point Energies -628.787460 Eh
Sum of electronic and thermal Energies -628.776330 Eh
Sum of electronic and thermal Enthalpies -628.775386 Eh
Sum of electronic and thermal Free Energies -628.826612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1197 -0.6215 1.7788 2.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2158 -85.5510 -77.8951 9.6029 0.2811 5.7572

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