GENERAL INFO

Title: 000219274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.498734147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1598 -1.0470 -1.9562 3.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6118 -99.7071 -100.5519 15.8183 3.5117 -0.9327

JOB |

Energies

Energy Value Units
SCF Done: -729.498696665 Eh
Zero-point correction 0.245506 Eh
Thermal correction to Energy 0.261231 Eh
Thermal correction to Enthalpy 0.262175 Eh
Thermal correction to Gibbs Free Energy 0.202074 Eh
Sum of electronic and zero-point Energies -729.253190 Eh
Sum of electronic and thermal Energies -729.237466 Eh
Sum of electronic and thermal Enthalpies -729.236522 Eh
Sum of electronic and thermal Free Energies -729.296622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9982 2.1292 1.0308 3.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6524 -103.4861 -100.2266 -12.7057 3.7489 0.0842

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