GENERAL INFO

Title: 000095717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -844.684548837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1532 3.3905 -0.1319 4.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0708 -111.4050 -125.8710 -16.2837 0.4930 -0.7487

JOB |

Energies

Energy Value Units
SCF Done: -844.684539032 Eh
Zero-point correction 0.276946 Eh
Thermal correction to Energy 0.291630 Eh
Thermal correction to Enthalpy 0.292575 Eh
Thermal correction to Gibbs Free Energy 0.235682 Eh
Sum of electronic and zero-point Energies -844.407593 Eh
Sum of electronic and thermal Energies -844.392909 Eh
Sum of electronic and thermal Enthalpies -844.391964 Eh
Sum of electronic and thermal Free Energies -844.448857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1037 -3.4219 -0.1191 4.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1625 -112.0272 -125.8681 -16.0061 -0.5000 0.8018

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