GENERAL INFO

Title: 000040225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25756
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: -590.917151268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4010 -0.1677 -0.1135 4.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7830 -66.5075 -79.4046 -0.7625 -0.4580 0.0993

JOB |

Energies

Energy Value Units
SCF Done: -590.917152296 Eh
Zero-point correction 0.168579 Eh
Thermal correction to Energy 0.179379 Eh
Thermal correction to Enthalpy 0.180323 Eh
Thermal correction to Gibbs Free Energy 0.131513 Eh
Sum of electronic and zero-point Energies -590.748574 Eh
Sum of electronic and thermal Energies -590.737774 Eh
Sum of electronic and thermal Enthalpies -590.736829 Eh
Sum of electronic and thermal Free Energies -590.785640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4003 -0.2186 0.0072 4.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4672 -66.5391 -79.3892 1.1175 -0.0207 0.0006

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