GENERAL INFO

Title: 000190284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -735.245092726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 1.6503 0.3982 1.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3683 -101.2418 -114.0868 12.7502 1.6764 2.6970

JOB |

Energies

Energy Value Units
SCF Done: -735.245148924 Eh
Zero-point correction 0.342829 Eh
Thermal correction to Energy 0.361077 Eh
Thermal correction to Enthalpy 0.362022 Eh
Thermal correction to Gibbs Free Energy 0.294262 Eh
Sum of electronic and zero-point Energies -734.902320 Eh
Sum of electronic and thermal Energies -734.884071 Eh
Sum of electronic and thermal Enthalpies -734.883127 Eh
Sum of electronic and thermal Free Energies -734.950887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5900 1.6954 -0.0665 1.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6976 -100.7329 -114.6372 -13.2844 -0.7357 -0.1566

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