GENERAL INFO

Title: 000042797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -820.442465072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0070 -0.0001 0.0004 1.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3779 -110.4496 -115.7087 0.0011 -0.0024 -4.1363

JOB |

Energies

Energy Value Units
SCF Done: -820.442460076 Eh
Zero-point correction 0.224814 Eh
Thermal correction to Energy 0.239699 Eh
Thermal correction to Enthalpy 0.240643 Eh
Thermal correction to Gibbs Free Energy 0.181426 Eh
Sum of electronic and zero-point Energies -820.217646 Eh
Sum of electronic and thermal Energies -820.202761 Eh
Sum of electronic and thermal Enthalpies -820.201817 Eh
Sum of electronic and thermal Free Energies -820.261034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0077 0.0000 -0.0005 1.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4329 -112.9390 -113.2192 -0.0016 -0.0033 4.8995

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