GENERAL INFO

Title: 000020730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -881.526615356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9483 3.5203 -0.0011 3.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2704 -117.1432 -133.6994 3.8760 -0.0006 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -881.526616644 Eh
Zero-point correction 0.259042 Eh
Thermal correction to Energy 0.274121 Eh
Thermal correction to Enthalpy 0.275065 Eh
Thermal correction to Gibbs Free Energy 0.216941 Eh
Sum of electronic and zero-point Energies -881.267574 Eh
Sum of electronic and thermal Energies -881.252496 Eh
Sum of electronic and thermal Enthalpies -881.251552 Eh
Sum of electronic and thermal Free Energies -881.309675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9531 -3.5190 0.0001 3.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2763 -117.0639 -133.6995 -3.8893 -0.0003 -0.0003

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