GENERAL INFO

Title: 000151893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -843.216813053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0948 -2.7567 -0.8417 3.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8032 -111.9512 -126.5074 -9.5710 -2.1108 -1.4709

JOB |

Energies

Energy Value Units
SCF Done: -843.216845839 Eh
Zero-point correction 0.248445 Eh
Thermal correction to Energy 0.263670 Eh
Thermal correction to Enthalpy 0.264614 Eh
Thermal correction to Gibbs Free Energy 0.206228 Eh
Sum of electronic and zero-point Energies -842.968401 Eh
Sum of electronic and thermal Energies -842.953176 Eh
Sum of electronic and thermal Enthalpies -842.952232 Eh
Sum of electronic and thermal Free Energies -843.010618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0332 -2.8612 0.6130 3.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4160 -112.7808 -126.1145 9.7535 -1.7326 2.0397

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