GENERAL INFO

Title: 000150771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 4
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: -882.141293732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4892 2.1344 -3.5065 4.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8821 -109.3526 -112.7698 11.9175 11.3601 -6.0806

JOB |

Energies

Energy Value Units
SCF Done: -882.141331407 Eh
Zero-point correction 0.299427 Eh
Thermal correction to Energy 0.316894 Eh
Thermal correction to Enthalpy 0.317838 Eh
Thermal correction to Gibbs Free Energy 0.255818 Eh
Sum of electronic and zero-point Energies -881.841905 Eh
Sum of electronic and thermal Energies -881.824437 Eh
Sum of electronic and thermal Enthalpies -881.823493 Eh
Sum of electronic and thermal Free Energies -881.885513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4894 -2.1759 -3.4806 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1977 -109.9934 -113.2514 12.7541 -11.2080 6.6400

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