GENERAL INFO

Title: 000148763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -898.730028089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0613 0.6317 -0.0001 1.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3442 -114.8010 -133.7560 -6.8777 -0.0017 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -898.730027948 Eh
Zero-point correction 0.268859 Eh
Thermal correction to Energy 0.284668 Eh
Thermal correction to Enthalpy 0.285612 Eh
Thermal correction to Gibbs Free Energy 0.225989 Eh
Sum of electronic and zero-point Energies -898.461169 Eh
Sum of electronic and thermal Energies -898.445360 Eh
Sum of electronic and thermal Enthalpies -898.444415 Eh
Sum of electronic and thermal Free Energies -898.504039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0616 0.6313 0.0001 1.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6559 -114.7913 -133.7560 6.9751 -0.0016 -0.0003

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