GENERAL INFO

Title: 000148710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80037
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: -768.976229966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8448 1.2611 -0.4570 2.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0281 -95.3452 -103.1731 -4.5886 12.3797 -1.9718

JOB |

Energies

Energy Value Units
SCF Done: -768.976227398 Eh
Zero-point correction 0.287936 Eh
Thermal correction to Energy 0.305639 Eh
Thermal correction to Enthalpy 0.306583 Eh
Thermal correction to Gibbs Free Energy 0.243016 Eh
Sum of electronic and zero-point Energies -768.688291 Eh
Sum of electronic and thermal Energies -768.670589 Eh
Sum of electronic and thermal Enthalpies -768.669645 Eh
Sum of electronic and thermal Free Energies -768.733211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8444 1.2875 0.3793 2.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3148 -95.1308 -103.0131 5.1118 12.0072 1.6592

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