GENERAL INFO

Title: 000044334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28813
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: -896.505032306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0694 -3.7525 -0.0010 6.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7763 -107.5654 -126.2732 -17.6226 -0.0018 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -896.505031637 Eh
Zero-point correction 0.238878 Eh
Thermal correction to Energy 0.253099 Eh
Thermal correction to Enthalpy 0.254043 Eh
Thermal correction to Gibbs Free Energy 0.197441 Eh
Sum of electronic and zero-point Energies -896.266153 Eh
Sum of electronic and thermal Energies -896.251933 Eh
Sum of electronic and thermal Enthalpies -896.250989 Eh
Sum of electronic and thermal Free Energies -896.307590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1282 3.6716 0.0010 6.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5008 -106.7946 -126.2730 16.8609 0.0013 0.0005

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