GENERAL INFO

Title: 000160941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -772.276881979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1087 0.3071 -0.4833 0.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3489 -114.4292 -91.2449 0.1562 -0.9616 2.4875

JOB |

Energies

Energy Value Units
SCF Done: -772.276793697 Eh
Zero-point correction 0.336430 Eh
Thermal correction to Energy 0.355908 Eh
Thermal correction to Enthalpy 0.356853 Eh
Thermal correction to Gibbs Free Energy 0.288191 Eh
Sum of electronic and zero-point Energies -771.940363 Eh
Sum of electronic and thermal Energies -771.920885 Eh
Sum of electronic and thermal Enthalpies -771.919941 Eh
Sum of electronic and thermal Free Energies -771.988603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1229 -0.4245 0.3802 0.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3439 -113.8320 -91.9014 -0.0744 -0.5732 -4.5134

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