GENERAL INFO

Title: 000263381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O
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: -653.157389053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3506 -0.1099 0.0000 4.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9832 -85.7630 -88.0942 6.2823 0.0006 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -653.157385840 Eh
Zero-point correction 0.221653 Eh
Thermal correction to Energy 0.233484 Eh
Thermal correction to Enthalpy 0.234428 Eh
Thermal correction to Gibbs Free Energy 0.182899 Eh
Sum of electronic and zero-point Energies -652.935733 Eh
Sum of electronic and thermal Energies -652.923902 Eh
Sum of electronic and thermal Enthalpies -652.922958 Eh
Sum of electronic and thermal Free Energies -652.974487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3512 0.0872 0.0000 4.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8594 -85.6909 -88.0940 -5.9801 0.0000 0.0010

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