GENERAL INFO

Title: 000149294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -845.832360413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2003 0.7184 0.4632 1.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2600 -102.6767 -127.8186 6.1234 1.3291 2.6993

JOB |

Energies

Energy Value Units
SCF Done: -845.832405440 Eh
Zero-point correction 0.295286 Eh
Thermal correction to Energy 0.312070 Eh
Thermal correction to Enthalpy 0.313014 Eh
Thermal correction to Gibbs Free Energy 0.252037 Eh
Sum of electronic and zero-point Energies -845.537119 Eh
Sum of electronic and thermal Energies -845.520335 Eh
Sum of electronic and thermal Enthalpies -845.519391 Eh
Sum of electronic and thermal Free Energies -845.580368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2155 -0.6908 0.4655 1.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9227 -103.0048 -127.8414 6.1147 -1.5186 -2.4674

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