GENERAL INFO

Title: 000297636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189022
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: -693.590411358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2977 2.0906 -2.1240 2.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9480 -100.4187 -96.3045 2.1650 -0.1874 0.3828

JOB |

Energies

Energy Value Units
SCF Done: -693.590387220 Eh
Zero-point correction 0.271031 Eh
Thermal correction to Energy 0.286325 Eh
Thermal correction to Enthalpy 0.287270 Eh
Thermal correction to Gibbs Free Energy 0.226629 Eh
Sum of electronic and zero-point Energies -693.319356 Eh
Sum of electronic and thermal Energies -693.304062 Eh
Sum of electronic and thermal Enthalpies -693.303118 Eh
Sum of electronic and thermal Free Energies -693.363758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5039 -2.0725 -2.1025 2.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6853 -100.3315 -96.4114 1.4730 -0.0215 -0.2870

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