GENERAL INFO

Title: 000021120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14532
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: -590.946419797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3182 0.0009 -0.4375 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4295 -86.0812 -76.3903 0.0068 -0.8688 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -590.946420366 Eh
Zero-point correction 0.168665 Eh
Thermal correction to Energy 0.179743 Eh
Thermal correction to Enthalpy 0.180687 Eh
Thermal correction to Gibbs Free Energy 0.130881 Eh
Sum of electronic and zero-point Energies -590.777755 Eh
Sum of electronic and thermal Energies -590.766678 Eh
Sum of electronic and thermal Enthalpies -590.765733 Eh
Sum of electronic and thermal Free Energies -590.815539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3143 -0.0003 0.4579 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8526 -86.0812 -76.3839 -0.0001 1.0592 -0.0001

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