GENERAL INFO

Title: 000222353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3
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: -770.139788421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8783 0.5134 0.6502 2.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6206 -106.0727 -95.4534 2.0361 10.0488 3.1832

JOB |

Energies

Energy Value Units
SCF Done: -770.139799994 Eh
Zero-point correction 0.310536 Eh
Thermal correction to Energy 0.328092 Eh
Thermal correction to Enthalpy 0.329036 Eh
Thermal correction to Gibbs Free Energy 0.264419 Eh
Sum of electronic and zero-point Energies -769.829264 Eh
Sum of electronic and thermal Energies -769.811708 Eh
Sum of electronic and thermal Enthalpies -769.810764 Eh
Sum of electronic and thermal Free Energies -769.875381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8677 0.6570 0.5412 2.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6686 -103.9878 -97.9467 4.5294 9.1446 5.1604

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