GENERAL INFO

Title: 000098071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 2
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: -767.522913880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5037 -0.3115 0.5206 1.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6207 -101.1500 -95.7120 -1.4678 3.8076 4.7640

JOB |

Energies

Energy Value Units
SCF Done: -767.522867425 Eh
Zero-point correction 0.252732 Eh
Thermal correction to Energy 0.268101 Eh
Thermal correction to Enthalpy 0.269045 Eh
Thermal correction to Gibbs Free Energy 0.207814 Eh
Sum of electronic and zero-point Energies -767.270136 Eh
Sum of electronic and thermal Energies -767.254766 Eh
Sum of electronic and thermal Enthalpies -767.253822 Eh
Sum of electronic and thermal Free Energies -767.315053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5444 -0.2688 0.4142 1.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0679 -101.0968 -95.1344 -1.6872 3.4689 4.4672

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