GENERAL INFO

Title: 000082716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 2
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: -769.902134855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9497 -1.0371 2.2579 2.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5216 -98.7089 -104.5909 -4.8831 -6.4667 -4.6537

JOB |

Energies

Energy Value Units
SCF Done: -769.902151179 Eh
Zero-point correction 0.296399 Eh
Thermal correction to Energy 0.313708 Eh
Thermal correction to Enthalpy 0.314652 Eh
Thermal correction to Gibbs Free Energy 0.249954 Eh
Sum of electronic and zero-point Energies -769.605752 Eh
Sum of electronic and thermal Energies -769.588443 Eh
Sum of electronic and thermal Enthalpies -769.587499 Eh
Sum of electronic and thermal Free Energies -769.652197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0614 -0.5708 -2.3712 2.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1931 -100.5844 -103.5011 5.9069 -5.0745 5.4489

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