GENERAL INFO

Title: 000074688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41946
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: -590.894693190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3445 2.1877 -2.6957 4.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7609 -56.6353 -82.1131 -0.6025 -8.5246 8.6028

JOB |

Energies

Energy Value Units
SCF Done: -590.894689645 Eh
Zero-point correction 0.166746 Eh
Thermal correction to Energy 0.178114 Eh
Thermal correction to Enthalpy 0.179059 Eh
Thermal correction to Gibbs Free Energy 0.127797 Eh
Sum of electronic and zero-point Energies -590.727944 Eh
Sum of electronic and thermal Energies -590.716575 Eh
Sum of electronic and thermal Enthalpies -590.715631 Eh
Sum of electronic and thermal Free Energies -590.766892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4011 2.3380 -2.5134 4.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0121 -56.9478 -82.2759 -0.9612 -8.3582 9.0494

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