GENERAL INFO

Title: 000151979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 O 3
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: -1088.23927275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1851 3.7093 3.4400 5.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8981 -131.1596 -150.6331 -11.1412 -12.0825 -2.9674

JOB |

Energies

Energy Value Units
SCF Done: -1088.23924687 Eh
Zero-point correction 0.305030 Eh
Thermal correction to Energy 0.323599 Eh
Thermal correction to Enthalpy 0.324543 Eh
Thermal correction to Gibbs Free Energy 0.258909 Eh
Sum of electronic and zero-point Energies -1087.934217 Eh
Sum of electronic and thermal Energies -1087.915648 Eh
Sum of electronic and thermal Enthalpies -1087.914704 Eh
Sum of electronic and thermal Free Energies -1087.980338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3150 3.8249 -3.1803 5.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4215 -130.7112 -149.7042 10.8326 -11.0694 3.3212

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