GENERAL INFO

Title: 000179428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110098
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: -804.433714193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7580 -0.7237 1.0643 4.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8833 -101.2341 -113.8873 2.7221 -4.7130 -2.2504

JOB |

Energies

Energy Value Units
SCF Done: -804.433721820 Eh
Zero-point correction 0.238910 Eh
Thermal correction to Energy 0.253150 Eh
Thermal correction to Enthalpy 0.254094 Eh
Thermal correction to Gibbs Free Energy 0.197701 Eh
Sum of electronic and zero-point Energies -804.194811 Eh
Sum of electronic and thermal Energies -804.180572 Eh
Sum of electronic and thermal Enthalpies -804.179628 Eh
Sum of electronic and thermal Free Energies -804.236021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7306 -0.9739 0.9828 4.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7109 -101.5029 -113.9300 3.6844 -4.5209 -1.4826

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