GENERAL INFO

Title: 000018355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -782.418185201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8389 7.2410 0.0098 7.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0615 -105.8031 -107.8140 -13.6716 -0.0444 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -782.418188702 Eh
Zero-point correction 0.219687 Eh
Thermal correction to Energy 0.233553 Eh
Thermal correction to Enthalpy 0.234497 Eh
Thermal correction to Gibbs Free Energy 0.178406 Eh
Sum of electronic and zero-point Energies -782.198502 Eh
Sum of electronic and thermal Energies -782.184636 Eh
Sum of electronic and thermal Enthalpies -782.183692 Eh
Sum of electronic and thermal Free Energies -782.239783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8752 -7.2367 0.0115 7.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1655 -105.7257 -107.8140 -12.5159 0.0559 0.0081

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