GENERAL INFO

Title: 000125164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 1
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: -882.721521321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6618 -0.6209 -0.0457 1.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8873 -112.9380 -132.4107 7.3997 -1.1391 -0.2611

JOB |

Energies

Energy Value Units
SCF Done: -882.721437098 Eh
Zero-point correction 0.282393 Eh
Thermal correction to Energy 0.297895 Eh
Thermal correction to Enthalpy 0.298839 Eh
Thermal correction to Gibbs Free Energy 0.240643 Eh
Sum of electronic and zero-point Energies -882.439045 Eh
Sum of electronic and thermal Energies -882.423542 Eh
Sum of electronic and thermal Enthalpies -882.422598 Eh
Sum of electronic and thermal Free Energies -882.480794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6890 -0.5424 -0.0531 1.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4543 -112.1662 -132.3993 7.2170 -1.2020 -0.3639

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