GENERAL INFO

Title: 000149914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -896.512136737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6785 -0.8137 -0.0014 6.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1624 -100.2206 -126.1755 2.0230 0.0092 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -896.512128469 Eh
Zero-point correction 0.239375 Eh
Thermal correction to Energy 0.254445 Eh
Thermal correction to Enthalpy 0.255389 Eh
Thermal correction to Gibbs Free Energy 0.196523 Eh
Sum of electronic and zero-point Energies -896.272753 Eh
Sum of electronic and thermal Energies -896.257684 Eh
Sum of electronic and thermal Enthalpies -896.256740 Eh
Sum of electronic and thermal Free Energies -896.315605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6810 -0.7925 0.0014 6.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1675 -100.2038 -126.1754 -1.8239 0.0086 0.0009

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