GENERAL INFO

Title: 000054376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -838.658221330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0884 0.5618 0.9267 3.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6183 -107.2145 -120.7561 12.1820 -0.5240 3.7208

JOB |

Energies

Energy Value Units
SCF Done: -838.658202027 Eh
Zero-point correction 0.245291 Eh
Thermal correction to Energy 0.260552 Eh
Thermal correction to Enthalpy 0.261496 Eh
Thermal correction to Gibbs Free Energy 0.202750 Eh
Sum of electronic and zero-point Energies -838.412911 Eh
Sum of electronic and thermal Energies -838.397650 Eh
Sum of electronic and thermal Enthalpies -838.396706 Eh
Sum of electronic and thermal Free Energies -838.455452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0894 0.6003 0.8997 3.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8080 -107.0266 -121.1098 11.8588 -1.1916 3.0041

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