GENERAL INFO

Title: 000088733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -685.225681399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8809 -1.0945 -0.0007 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6491 -84.3930 -99.6195 -0.7010 0.0078 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -685.225681491 Eh
Zero-point correction 0.198843 Eh
Thermal correction to Energy 0.211176 Eh
Thermal correction to Enthalpy 0.212120 Eh
Thermal correction to Gibbs Free Energy 0.159863 Eh
Sum of electronic and zero-point Energies -685.026839 Eh
Sum of electronic and thermal Energies -685.014506 Eh
Sum of electronic and thermal Enthalpies -685.013561 Eh
Sum of electronic and thermal Free Energies -685.065819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8784 -1.1036 0.0007 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2197 -84.4647 -99.6195 0.8194 0.0066 0.0012

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