GENERAL INFO

Title: 000286672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.571009759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2155 1.1088 -0.7176 1.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2321 -103.4170 -118.1399 -8.3097 15.1982 -2.3707

JOB |

Energies

Energy Value Units
SCF Done: -805.571019156 Eh
Zero-point correction 0.256226 Eh
Thermal correction to Energy 0.272415 Eh
Thermal correction to Enthalpy 0.273359 Eh
Thermal correction to Gibbs Free Energy 0.210610 Eh
Sum of electronic and zero-point Energies -805.314793 Eh
Sum of electronic and thermal Energies -805.298604 Eh
Sum of electronic and thermal Enthalpies -805.297660 Eh
Sum of electronic and thermal Free Energies -805.360410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3633 -1.3703 1.1013 1.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1191 -125.3578 -107.2400 -4.4233 -0.9323 -1.7190

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