GENERAL INFO

Title: 000286992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O2
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: -772.324568793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6988 -0.4693 0.1378 0.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1203 -123.3136 -107.7711 8.6028 3.3489 -6.4660

JOB |

Energies

Energy Value Units
SCF Done: -772.324580144 Eh
Zero-point correction 0.346024 Eh
Thermal correction to Energy 0.361458 Eh
Thermal correction to Enthalpy 0.362402 Eh
Thermal correction to Gibbs Free Energy 0.303745 Eh
Sum of electronic and zero-point Energies -771.978556 Eh
Sum of electronic and thermal Energies -771.963122 Eh
Sum of electronic and thermal Enthalpies -771.962178 Eh
Sum of electronic and thermal Free Energies -772.020835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6985 -0.4681 0.1435 0.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1690 -123.4397 -107.6482 8.6625 3.2627 -6.2902

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