GENERAL INFO

Title: 000296785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O
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: -693.574956423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9465 0.0002 1.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0899 -99.3546 -102.1068 0.0005 3.9058 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -693.574975115 Eh
Zero-point correction 0.274241 Eh
Thermal correction to Energy 0.288005 Eh
Thermal correction to Enthalpy 0.288949 Eh
Thermal correction to Gibbs Free Energy 0.232720 Eh
Sum of electronic and zero-point Energies -693.300735 Eh
Sum of electronic and thermal Energies -693.286970 Eh
Sum of electronic and thermal Enthalpies -693.286026 Eh
Sum of electronic and thermal Free Energies -693.342256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9465 0.0000 1.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9731 -99.1680 -102.2233 0.0000 3.7358 0.0000

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