GENERAL INFO

Title: 000076264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 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: -1013.15335207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8831 0.8812 0.0682 3.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5819 -132.7475 -141.2378 -15.7342 0.5504 -3.3101

JOB |

Energies

Energy Value Units
SCF Done: -1013.15333212 Eh
Zero-point correction 0.299457 Eh
Thermal correction to Energy 0.317595 Eh
Thermal correction to Enthalpy 0.318539 Eh
Thermal correction to Gibbs Free Energy 0.252454 Eh
Sum of electronic and zero-point Energies -1012.853875 Eh
Sum of electronic and thermal Energies -1012.835737 Eh
Sum of electronic and thermal Enthalpies -1012.834793 Eh
Sum of electronic and thermal Free Energies -1012.900878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8843 -0.8775 0.0684 3.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0543 -132.4488 -141.5651 -15.8949 0.8796 2.5676

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