GENERAL INFO

Title: 000278653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.933212953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7994 1.5535 1.0725 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7417 -100.6647 -105.8523 -8.1993 -0.8507 1.2447

JOB |

Energies

Energy Value Units
SCF Done: -769.933216875 Eh
Zero-point correction 0.293667 Eh
Thermal correction to Energy 0.312172 Eh
Thermal correction to Enthalpy 0.313116 Eh
Thermal correction to Gibbs Free Energy 0.246453 Eh
Sum of electronic and zero-point Energies -769.639550 Eh
Sum of electronic and thermal Energies -769.621045 Eh
Sum of electronic and thermal Enthalpies -769.620101 Eh
Sum of electronic and thermal Free Energies -769.686764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8348 -1.4948 1.1278 2.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4998 -101.1658 -105.7797 -7.9676 1.0722 -1.3817

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