GENERAL INFO

Title: 000170510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 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: -877.865567317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3361 0.7856 1.0931 2.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7220 -154.2485 -117.7785 28.2323 2.1736 -1.6664

JOB |

Energies

Energy Value Units
SCF Done: -877.865577043 Eh
Zero-point correction 0.270408 Eh
Thermal correction to Energy 0.288191 Eh
Thermal correction to Enthalpy 0.289135 Eh
Thermal correction to Gibbs Free Energy 0.223061 Eh
Sum of electronic and zero-point Energies -877.595169 Eh
Sum of electronic and thermal Energies -877.577386 Eh
Sum of electronic and thermal Enthalpies -877.576442 Eh
Sum of electronic and thermal Free Energies -877.642517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2045 1.2732 0.8889 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7489 -162.0610 -117.9095 20.3087 -0.2522 3.8484

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