GENERAL INFO

Title: 000025196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -897.672190347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9315 -0.0003 0.0007 6.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7656 -114.2240 -119.1010 -0.0021 0.0047 -0.2748

JOB |

Energies

Energy Value Units
SCF Done: -897.672186716 Eh
Zero-point correction 0.258585 Eh
Thermal correction to Energy 0.274439 Eh
Thermal correction to Enthalpy 0.275383 Eh
Thermal correction to Gibbs Free Energy 0.213416 Eh
Sum of electronic and zero-point Energies -897.413601 Eh
Sum of electronic and thermal Energies -897.397747 Eh
Sum of electronic and thermal Enthalpies -897.396803 Eh
Sum of electronic and thermal Free Energies -897.458771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9315 0.0001 -0.0006 6.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4475 -114.2180 -119.1070 0.0008 -0.0048 -0.2151

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