GENERAL INFO

Title: 000231419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O
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: -697.195528980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9747 1.1637 -0.0489 4.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5467 -96.6845 -104.3803 -5.7031 0.1001 2.1745

JOB |

Energies

Energy Value Units
SCF Done: -697.195563487 Eh
Zero-point correction 0.334882 Eh
Thermal correction to Energy 0.352976 Eh
Thermal correction to Enthalpy 0.353920 Eh
Thermal correction to Gibbs Free Energy 0.290394 Eh
Sum of electronic and zero-point Energies -696.860682 Eh
Sum of electronic and thermal Energies -696.842588 Eh
Sum of electronic and thermal Enthalpies -696.841643 Eh
Sum of electronic and thermal Free Energies -696.905170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0351 -0.9346 0.0229 4.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2273 -95.5561 -104.7451 4.1723 0.2454 0.7768

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