GENERAL INFO

Title: 000273906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O
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: -729.290643886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1520 0.0001 0.0006 3.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1792 -87.3722 -108.3201 -0.0012 -0.0058 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -729.290643887 Eh
Zero-point correction 0.234714 Eh
Thermal correction to Energy 0.247753 Eh
Thermal correction to Enthalpy 0.248698 Eh
Thermal correction to Gibbs Free Energy 0.195215 Eh
Sum of electronic and zero-point Energies -729.055929 Eh
Sum of electronic and thermal Energies -729.042890 Eh
Sum of electronic and thermal Enthalpies -729.041946 Eh
Sum of electronic and thermal Free Energies -729.095429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1520 0.0000 -0.0006 3.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8815 -87.3722 -108.3201 0.0000 -0.0057 0.0006

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