GENERAL INFO

Title: 000011790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -880.533940129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6583 4.9375 -0.0721 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0701 -126.8381 -127.5208 -1.1150 1.2081 -1.4591

JOB |

Energies

Energy Value Units
SCF Done: -880.533949762 Eh
Zero-point correction 0.250271 Eh
Thermal correction to Energy 0.265717 Eh
Thermal correction to Enthalpy 0.266661 Eh
Thermal correction to Gibbs Free Energy 0.206295 Eh
Sum of electronic and zero-point Energies -880.283679 Eh
Sum of electronic and thermal Energies -880.268233 Eh
Sum of electronic and thermal Enthalpies -880.267289 Eh
Sum of electronic and thermal Free Energies -880.327655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7014 -4.9314 0.0767 4.9817

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1029 -126.6501 -127.6328 -1.5960 -0.7718 1.4915

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