GENERAL INFO

Title: 000180522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109448
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: -804.441858032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8944 4.1577 0.0002 6.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0411 -104.7319 -113.6704 -12.5392 -0.0033 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -804.441867211 Eh
Zero-point correction 0.238488 Eh
Thermal correction to Energy 0.252874 Eh
Thermal correction to Enthalpy 0.253819 Eh
Thermal correction to Gibbs Free Energy 0.197275 Eh
Sum of electronic and zero-point Energies -804.203380 Eh
Sum of electronic and thermal Energies -804.188993 Eh
Sum of electronic and thermal Enthalpies -804.188049 Eh
Sum of electronic and thermal Free Energies -804.244592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8110 4.2538 0.0002 6.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5078 -105.1710 -113.6708 -12.3889 -0.0030 -0.0018

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