GENERAL INFO

Title: 000096865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -746.529833198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4271 3.5758 -0.0111 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3567 -90.6682 -111.5769 19.4154 -0.0558 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -746.529829284 Eh
Zero-point correction 0.244299 Eh
Thermal correction to Energy 0.258031 Eh
Thermal correction to Enthalpy 0.258975 Eh
Thermal correction to Gibbs Free Energy 0.203378 Eh
Sum of electronic and zero-point Energies -746.285530 Eh
Sum of electronic and thermal Energies -746.271798 Eh
Sum of electronic and thermal Enthalpies -746.270854 Eh
Sum of electronic and thermal Free Energies -746.326452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3797 -3.5811 0.0116 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7280 -91.2988 -111.5770 -18.9509 0.0600 0.0071

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