GENERAL INFO

Title: 000089284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -697.155493451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8983 -4.0023 0.0436 4.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0186 -114.8597 -106.4054 1.4857 -4.2166 1.1333

JOB |

Energies

Energy Value Units
SCF Done: -697.155459201 Eh
Zero-point correction 0.335925 Eh
Thermal correction to Energy 0.354282 Eh
Thermal correction to Enthalpy 0.355227 Eh
Thermal correction to Gibbs Free Energy 0.286339 Eh
Sum of electronic and zero-point Energies -696.819534 Eh
Sum of electronic and thermal Energies -696.801177 Eh
Sum of electronic and thermal Enthalpies -696.800233 Eh
Sum of electronic and thermal Free Energies -696.869121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0103 -3.9320 -0.3538 4.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3601 -114.6260 -107.5537 -1.2176 -2.6722 -2.5903

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