GENERAL INFO

Title: 000132264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -768.948258877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2076 2.9236 -0.7719 5.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8337 -107.0728 -99.8646 -19.1499 -2.7001 -1.6999

JOB |

Energies

Energy Value Units
SCF Done: -768.948200620 Eh
Zero-point correction 0.289704 Eh
Thermal correction to Energy 0.306135 Eh
Thermal correction to Enthalpy 0.307080 Eh
Thermal correction to Gibbs Free Energy 0.245154 Eh
Sum of electronic and zero-point Energies -768.658496 Eh
Sum of electronic and thermal Energies -768.642065 Eh
Sum of electronic and thermal Enthalpies -768.641121 Eh
Sum of electronic and thermal Free Energies -768.703047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0985 3.0362 0.9118 5.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7746 -108.9920 -99.7372 19.7656 -1.7587 1.2595

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