GENERAL INFO

Title: 000145844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1
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: -515.763104226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2191 -4.3069 0.0346 4.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3517 -66.3084 -73.9074 -6.2770 0.1212 -0.1787

JOB |

Energies

Energy Value Units
SCF Done: -515.763085369 Eh
Zero-point correction 0.163687 Eh
Thermal correction to Energy 0.173520 Eh
Thermal correction to Enthalpy 0.174464 Eh
Thermal correction to Gibbs Free Energy 0.128686 Eh
Sum of electronic and zero-point Energies -515.599398 Eh
Sum of electronic and thermal Energies -515.589566 Eh
Sum of electronic and thermal Enthalpies -515.588622 Eh
Sum of electronic and thermal Free Energies -515.634400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3516 4.2983 0.0015 4.3126

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0264 -67.1754 -73.9099 -5.7502 -0.0003 0.0023

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