GENERAL INFO

Title: 000224104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.194780156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1783 3.6355 0.1216 4.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0159 -92.5814 -98.4147 0.4360 0.7639 0.0601

JOB |

Energies

Energy Value Units
SCF Done: -669.194776951 Eh
Zero-point correction 0.210471 Eh
Thermal correction to Energy 0.223349 Eh
Thermal correction to Enthalpy 0.224293 Eh
Thermal correction to Gibbs Free Energy 0.171403 Eh
Sum of electronic and zero-point Energies -668.984306 Eh
Sum of electronic and thermal Energies -668.971428 Eh
Sum of electronic and thermal Enthalpies -668.970484 Eh
Sum of electronic and thermal Free Energies -669.023374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1284 -3.6804 0.0129 4.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7708 -92.5077 -98.4207 0.4119 0.0552 -0.0057

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