GENERAL INFO

Title: 000278114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177218
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: -770.134179100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5399 2.8964 0.6573 4.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2558 -92.3766 -107.9837 1.4981 6.1439 -1.9620

JOB |

Energies

Energy Value Units
SCF Done: -770.134204522 Eh
Zero-point correction 0.313421 Eh
Thermal correction to Energy 0.330380 Eh
Thermal correction to Enthalpy 0.331324 Eh
Thermal correction to Gibbs Free Energy 0.269309 Eh
Sum of electronic and zero-point Energies -769.820784 Eh
Sum of electronic and thermal Energies -769.803825 Eh
Sum of electronic and thermal Enthalpies -769.802880 Eh
Sum of electronic and thermal Free Energies -769.864896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3836 3.0599 -0.7364 4.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8474 -92.5011 -108.1488 -1.0845 5.7905 2.0201

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