GENERAL INFO

Title: 000244690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149036
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: -729.460930324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9505 -0.4584 -2.7476 2.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1065 -92.5934 -102.0603 6.6685 7.6536 1.6170

JOB |

Energies

Energy Value Units
SCF Done: -729.460956302 Eh
Zero-point correction 0.246822 Eh
Thermal correction to Energy 0.261822 Eh
Thermal correction to Enthalpy 0.262766 Eh
Thermal correction to Gibbs Free Energy 0.202610 Eh
Sum of electronic and zero-point Energies -729.214135 Eh
Sum of electronic and thermal Energies -729.199135 Eh
Sum of electronic and thermal Enthalpies -729.198191 Eh
Sum of electronic and thermal Free Energies -729.258347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9039 -2.1578 -1.7852 2.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0806 -95.9082 -99.9005 9.8482 1.5159 -4.2994

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