GENERAL INFO

Title: 000003463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 3
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: -809.426530951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5851 1.0590 -1.4371 1.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2532 -97.9221 -113.0183 -3.7090 -7.0923 -4.2427

JOB |

Energies

Energy Value Units
SCF Done: -809.426472131 Eh
Zero-point correction 0.336607 Eh
Thermal correction to Energy 0.356269 Eh
Thermal correction to Enthalpy 0.357213 Eh
Thermal correction to Gibbs Free Energy 0.286343 Eh
Sum of electronic and zero-point Energies -809.089865 Eh
Sum of electronic and thermal Energies -809.070203 Eh
Sum of electronic and thermal Enthalpies -809.069259 Eh
Sum of electronic and thermal Free Energies -809.140129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5429 -1.2993 1.2431 1.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6331 -96.8628 -114.6918 2.4552 7.5226 -1.3382

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