GENERAL INFO

Title: 000226697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143799
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: -697.193586760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8662 1.6587 -0.1312 4.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0271 -96.4394 -104.6675 6.5018 0.1321 -1.4696

JOB |

Energies

Energy Value Units
SCF Done: -697.193579308 Eh
Zero-point correction 0.336475 Eh
Thermal correction to Energy 0.354057 Eh
Thermal correction to Enthalpy 0.355001 Eh
Thermal correction to Gibbs Free Energy 0.292117 Eh
Sum of electronic and zero-point Energies -696.857104 Eh
Sum of electronic and thermal Energies -696.839522 Eh
Sum of electronic and thermal Enthalpies -696.838578 Eh
Sum of electronic and thermal Free Energies -696.901462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8295 1.7321 -0.2231 4.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1095 -96.6441 -104.7104 6.9272 -0.3363 -1.1410

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