GENERAL INFO

Title: 000264292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO
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: -438.404533203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7939 3.9222 0.0007 4.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9243 -57.9860 -60.8305 -7.5410 -0.0014 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -438.404545453 Eh
Zero-point correction 0.129136 Eh
Thermal correction to Energy 0.136338 Eh
Thermal correction to Enthalpy 0.137283 Eh
Thermal correction to Gibbs Free Energy 0.097343 Eh
Sum of electronic and zero-point Energies -438.275410 Eh
Sum of electronic and thermal Energies -438.268207 Eh
Sum of electronic and thermal Enthalpies -438.267263 Eh
Sum of electronic and thermal Free Energies -438.307202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6337 3.9512 0.0007 4.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2423 -58.9479 -60.8304 -6.9151 -0.0014 0.0002

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