GENERAL INFO

Title: 000168750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -707.225105259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2327 0.7389 -0.0202 0.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8289 -85.5598 -105.6811 -3.3233 0.3353 -0.6622

JOB |

Energies

Energy Value Units
SCF Done: -707.225110342 Eh
Zero-point correction 0.215775 Eh
Thermal correction to Energy 0.228761 Eh
Thermal correction to Enthalpy 0.229706 Eh
Thermal correction to Gibbs Free Energy 0.174547 Eh
Sum of electronic and zero-point Energies -707.009335 Eh
Sum of electronic and thermal Energies -706.996349 Eh
Sum of electronic and thermal Enthalpies -706.995405 Eh
Sum of electronic and thermal Free Energies -707.050564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2295 -0.7401 0.0013 0.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8005 -85.6174 -105.7048 -3.3063 -0.0139 -0.0033

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