GENERAL INFO

Title: 000101393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -883.373189174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1011 -2.4089 2.0787 3.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4100 -104.2925 -120.9499 -3.9222 2.3212 5.3074

JOB |

Energies

Energy Value Units
SCF Done: -883.373140051 Eh
Zero-point correction 0.320153 Eh
Thermal correction to Energy 0.340697 Eh
Thermal correction to Enthalpy 0.341641 Eh
Thermal correction to Gibbs Free Energy 0.267573 Eh
Sum of electronic and zero-point Energies -883.052987 Eh
Sum of electronic and thermal Energies -883.032443 Eh
Sum of electronic and thermal Enthalpies -883.031499 Eh
Sum of electronic and thermal Free Energies -883.105567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0400 2.5064 -1.9622 3.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9044 -104.2900 -120.6677 5.0082 -2.8726 6.0818

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