GENERAL INFO

Title: 000185680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -800.608512318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3843 -0.3986 2.6665 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3116 -105.7319 -117.3090 1.4794 7.5170 4.2595

JOB |

Energies

Energy Value Units
SCF Done: -800.608502604 Eh
Zero-point correction 0.238873 Eh
Thermal correction to Energy 0.253775 Eh
Thermal correction to Enthalpy 0.254720 Eh
Thermal correction to Gibbs Free Energy 0.195496 Eh
Sum of electronic and zero-point Energies -800.369630 Eh
Sum of electronic and thermal Energies -800.354727 Eh
Sum of electronic and thermal Enthalpies -800.353783 Eh
Sum of electronic and thermal Free Energies -800.413007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4418 -1.2125 2.3497 3.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7529 -108.7591 -114.8694 -1.5162 6.3926 6.4591

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