GENERAL INFO

Title: 000214017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.204455590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5403 -3.7156 -3.0730 8.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4566 -114.2531 -134.3845 -3.0333 -14.7782 -0.4993

JOB |

Energies

Energy Value Units
SCF Done: -954.204508678 Eh
Zero-point correction 0.296830 Eh
Thermal correction to Energy 0.316544 Eh
Thermal correction to Enthalpy 0.317488 Eh
Thermal correction to Gibbs Free Energy 0.247044 Eh
Sum of electronic and zero-point Energies -953.907679 Eh
Sum of electronic and thermal Energies -953.887965 Eh
Sum of electronic and thermal Enthalpies -953.887021 Eh
Sum of electronic and thermal Free Energies -953.957465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4473 -3.9639 2.9574 8.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2451 -114.8717 -133.3391 3.7636 -14.7903 0.7301

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