GENERAL INFO

Title: 000104647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -804.440440880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5765 0.0000 0.0784 1.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0229 -120.1531 -111.0639 -0.0001 -0.6849 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -804.440440926 Eh
Zero-point correction 0.239467 Eh
Thermal correction to Energy 0.253540 Eh
Thermal correction to Enthalpy 0.254484 Eh
Thermal correction to Gibbs Free Energy 0.198499 Eh
Sum of electronic and zero-point Energies -804.200974 Eh
Sum of electronic and thermal Energies -804.186901 Eh
Sum of electronic and thermal Enthalpies -804.185957 Eh
Sum of electronic and thermal Free Energies -804.241942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5764 0.0000 -0.0811 1.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2714 -120.1531 -111.0612 0.0000 -0.7424 0.0009

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