GENERAL INFO

Title: 000226696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143800
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: -697.194298295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0340 0.9417 -0.1257 4.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6184 -95.1595 -104.9673 4.1849 -0.2779 1.0825

JOB |

Energies

Energy Value Units
SCF Done: -697.194283318 Eh
Zero-point correction 0.336427 Eh
Thermal correction to Energy 0.353997 Eh
Thermal correction to Enthalpy 0.354941 Eh
Thermal correction to Gibbs Free Energy 0.292246 Eh
Sum of electronic and zero-point Energies -696.857856 Eh
Sum of electronic and thermal Energies -696.840286 Eh
Sum of electronic and thermal Enthalpies -696.839342 Eh
Sum of electronic and thermal Free Energies -696.902037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0374 -0.9361 -0.0128 4.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9354 -95.1893 -104.9573 4.3035 -0.3619 -0.9013

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