GENERAL INFO

Title: 000290378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO
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: -476.467522960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2851 -1.5837 0.0002 4.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1592 -52.7120 -67.8024 -6.3942 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -476.467522579 Eh
Zero-point correction 0.136971 Eh
Thermal correction to Energy 0.144749 Eh
Thermal correction to Enthalpy 0.145693 Eh
Thermal correction to Gibbs Free Energy 0.104406 Eh
Sum of electronic and zero-point Energies -476.330552 Eh
Sum of electronic and thermal Energies -476.322774 Eh
Sum of electronic and thermal Enthalpies -476.321830 Eh
Sum of electronic and thermal Free Energies -476.363116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3001 1.5424 0.0001 4.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8567 -52.5665 -67.8025 -6.0963 -0.0005 0.0002

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