GENERAL INFO

Title: 000160386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 2 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: -951.816255877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8605 -1.1743 -0.0292 3.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0349 -121.1777 -124.2641 18.8133 3.3209 3.2550

JOB |

Energies

Energy Value Units
SCF Done: -951.816241725 Eh
Zero-point correction 0.251947 Eh
Thermal correction to Energy 0.269315 Eh
Thermal correction to Enthalpy 0.270260 Eh
Thermal correction to Gibbs Free Energy 0.205458 Eh
Sum of electronic and zero-point Energies -951.564294 Eh
Sum of electronic and thermal Energies -951.546926 Eh
Sum of electronic and thermal Enthalpies -951.545982 Eh
Sum of electronic and thermal Free Energies -951.610783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0521 -0.4842 0.1106 3.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8333 -111.3926 -125.0628 18.3483 0.1542 2.7408

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