GENERAL INFO

Title: 000022240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13818
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: -883.330916577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5321 -2.7387 -1.8919 3.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1513 -108.7699 -114.1548 12.5900 0.0797 -1.5456

JOB |

Energies

Energy Value Units
SCF Done: -883.330921566 Eh
Zero-point correction 0.323369 Eh
Thermal correction to Energy 0.341006 Eh
Thermal correction to Enthalpy 0.341950 Eh
Thermal correction to Gibbs Free Energy 0.279593 Eh
Sum of electronic and zero-point Energies -883.007553 Eh
Sum of electronic and thermal Energies -882.989916 Eh
Sum of electronic and thermal Enthalpies -882.988971 Eh
Sum of electronic and thermal Free Energies -883.051329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4912 2.7474 1.9120 3.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0698 -109.0013 -114.1935 -13.4646 -0.3228 -1.4296

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