GENERAL INFO

Title: 000282983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180584
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: -693.601526950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0482 -2.2471 2.3259 3.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9757 -93.4997 -109.1888 5.7725 -4.1719 4.7137

JOB |

Energies

Energy Value Units
SCF Done: -693.601568022 Eh
Zero-point correction 0.273628 Eh
Thermal correction to Energy 0.287584 Eh
Thermal correction to Enthalpy 0.288528 Eh
Thermal correction to Gibbs Free Energy 0.229570 Eh
Sum of electronic and zero-point Energies -693.327940 Eh
Sum of electronic and thermal Energies -693.313984 Eh
Sum of electronic and thermal Enthalpies -693.313040 Eh
Sum of electronic and thermal Free Energies -693.371998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9794 -2.7187 1.7917 3.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5894 -96.0970 -106.3105 6.3893 -3.0100 7.4997

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