GENERAL INFO

Title: 000271760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4
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: -883.384495185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7738 1.3504 0.4257 1.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1840 -103.7508 -116.0304 -4.3304 1.9297 7.9826

JOB |

Energies

Energy Value Units
SCF Done: -883.384530726 Eh
Zero-point correction 0.317817 Eh
Thermal correction to Energy 0.339019 Eh
Thermal correction to Enthalpy 0.339963 Eh
Thermal correction to Gibbs Free Energy 0.264548 Eh
Sum of electronic and zero-point Energies -883.066713 Eh
Sum of electronic and thermal Energies -883.045512 Eh
Sum of electronic and thermal Enthalpies -883.044568 Eh
Sum of electronic and thermal Free Energies -883.119983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6679 -1.4638 -0.1238 1.6138

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9833 -102.5799 -117.8738 2.4251 1.2890 7.2033

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