GENERAL INFO

Title: 000021187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -875.743594347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2292 -1.6341 -0.0324 2.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4828 -100.1583 -119.1510 3.1602 0.7475 -1.9597

JOB |

Energies

Energy Value Units
SCF Done: -875.743571732 Eh
Zero-point correction 0.240826 Eh
Thermal correction to Energy 0.257315 Eh
Thermal correction to Enthalpy 0.258259 Eh
Thermal correction to Gibbs Free Energy 0.194319 Eh
Sum of electronic and zero-point Energies -875.502746 Eh
Sum of electronic and thermal Energies -875.486257 Eh
Sum of electronic and thermal Enthalpies -875.485313 Eh
Sum of electronic and thermal Free Energies -875.549253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2558 -1.5858 -0.1971 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0580 -99.6688 -119.3401 2.8781 1.2513 0.2410

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