GENERAL INFO

Title: 000079850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 1
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: -693.545493116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9154 1.3897 0.2562 1.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8500 -100.2314 -95.6886 0.6529 -2.3467 -3.0344

JOB |

Energies

Energy Value Units
SCF Done: -693.545475790 Eh
Zero-point correction 0.270466 Eh
Thermal correction to Energy 0.285377 Eh
Thermal correction to Enthalpy 0.286321 Eh
Thermal correction to Gibbs Free Energy 0.227724 Eh
Sum of electronic and zero-point Energies -693.275010 Eh
Sum of electronic and thermal Energies -693.260099 Eh
Sum of electronic and thermal Enthalpies -693.259155 Eh
Sum of electronic and thermal Free Energies -693.317752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9230 -1.3597 -0.3678 1.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8382 -99.5281 -96.1738 -0.8005 2.3068 -3.3076

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