GENERAL INFO

Title: 000146658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78536
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): PBEPBE Hirshfeld nosymm
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: -1013.11098898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2209 -2.4330 0.1716 3.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6952 -120.3841 -146.9659 -2.5277 0.3416 3.8097

JOB |

Energies

Energy Value Units
SCF Done: -1013.11098154 Eh
Zero-point correction 0.299851 Eh
Thermal correction to Energy 0.318437 Eh
Thermal correction to Enthalpy 0.319381 Eh
Thermal correction to Gibbs Free Energy 0.253181 Eh
Sum of electronic and zero-point Energies -1012.811130 Eh
Sum of electronic and thermal Energies -1012.792545 Eh
Sum of electronic and thermal Enthalpies -1012.791600 Eh
Sum of electronic and thermal Free Energies -1012.857800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1932 -2.4588 -0.1606 3.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0829 -120.5465 -146.9409 2.7049 0.3807 -3.9020

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