GENERAL INFO

Title: 000155651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95911
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: -883.379763823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2393 -2.5875 2.0774 3.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1588 -115.0641 -115.0654 -5.0554 2.3448 5.5121

JOB |

Energies

Energy Value Units
SCF Done: -883.379735193 Eh
Zero-point correction 0.320557 Eh
Thermal correction to Energy 0.340803 Eh
Thermal correction to Enthalpy 0.341747 Eh
Thermal correction to Gibbs Free Energy 0.266995 Eh
Sum of electronic and zero-point Energies -883.059178 Eh
Sum of electronic and thermal Energies -883.038932 Eh
Sum of electronic and thermal Enthalpies -883.037988 Eh
Sum of electronic and thermal Free Energies -883.112741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4595 2.5262 -2.0088 3.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1850 -114.6772 -114.7590 6.3362 -2.4192 5.5368

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