GENERAL INFO

Title: 000013767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -882.924004485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6657 -2.4722 -0.0996 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1317 -117.4007 -128.1435 5.0523 -2.1318 1.6902

JOB |

Energies

Energy Value Units
SCF Done: -882.924020743 Eh
Zero-point correction 0.294229 Eh
Thermal correction to Energy 0.311593 Eh
Thermal correction to Enthalpy 0.312537 Eh
Thermal correction to Gibbs Free Energy 0.249858 Eh
Sum of electronic and zero-point Energies -882.629792 Eh
Sum of electronic and thermal Energies -882.612428 Eh
Sum of electronic and thermal Enthalpies -882.611483 Eh
Sum of electronic and thermal Free Energies -882.674162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6615 -2.4711 -0.1429 2.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2111 -117.0414 -128.0654 5.0862 -2.1095 1.9077

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