GENERAL INFO

Title: 000148507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -761.332287526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5971 -2.3815 -0.0001 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6229 -88.2752 -110.7217 8.2553 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -761.332270972 Eh
Zero-point correction 0.211471 Eh
Thermal correction to Energy 0.224218 Eh
Thermal correction to Enthalpy 0.225162 Eh
Thermal correction to Gibbs Free Energy 0.171909 Eh
Sum of electronic and zero-point Energies -761.120800 Eh
Sum of electronic and thermal Energies -761.108053 Eh
Sum of electronic and thermal Enthalpies -761.107109 Eh
Sum of electronic and thermal Free Energies -761.160362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5556 -2.3917 0.0001 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3139 -88.7623 -110.7213 -8.2327 0.0000 0.0000

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