GENERAL INFO

Title: 000274389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O
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: -694.771382283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3335 -1.5984 -1.0550 1.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9039 -112.1993 -91.1063 5.2517 1.3898 -7.5657

JOB |

Energies

Energy Value Units
SCF Done: -694.771266479 Eh
Zero-point correction 0.293216 Eh
Thermal correction to Energy 0.309218 Eh
Thermal correction to Enthalpy 0.310163 Eh
Thermal correction to Gibbs Free Energy 0.248437 Eh
Sum of electronic and zero-point Energies -694.478050 Eh
Sum of electronic and thermal Energies -694.462048 Eh
Sum of electronic and thermal Enthalpies -694.461104 Eh
Sum of electronic and thermal Free Energies -694.522830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4791 -1.7096 0.7902 1.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5184 -112.8543 -89.3978 -6.2911 0.1032 3.8189

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