GENERAL INFO

Title: 000081344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -875.544748165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1047 1.8586 0.0003 1.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6586 -118.0086 -125.6288 -5.5565 -0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -875.544746339 Eh
Zero-point correction 0.229847 Eh
Thermal correction to Energy 0.243811 Eh
Thermal correction to Enthalpy 0.244755 Eh
Thermal correction to Gibbs Free Energy 0.189407 Eh
Sum of electronic and zero-point Energies -875.314899 Eh
Sum of electronic and thermal Energies -875.300935 Eh
Sum of electronic and thermal Enthalpies -875.299991 Eh
Sum of electronic and thermal Free Energies -875.355340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1095 -1.8584 0.0003 1.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6315 -117.9692 -125.6287 -5.4705 0.0011 -0.0001

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