GENERAL INFO

Title: 000066519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -590.937804721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5848 -0.0008 -0.0004 1.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8097 -87.8437 -74.3681 -0.0042 -0.0005 -7.3466

JOB |

Energies

Energy Value Units
SCF Done: -590.937809390 Eh
Zero-point correction 0.168793 Eh
Thermal correction to Energy 0.179464 Eh
Thermal correction to Enthalpy 0.180408 Eh
Thermal correction to Gibbs Free Energy 0.131253 Eh
Sum of electronic and zero-point Energies -590.769017 Eh
Sum of electronic and thermal Energies -590.758346 Eh
Sum of electronic and thermal Enthalpies -590.757401 Eh
Sum of electronic and thermal Free Energies -590.806556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5847 -0.0007 -0.0005 1.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9945 -87.1164 -75.0954 -0.0045 -0.0004 -7.9529

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