GENERAL INFO

Title: 000271885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O3
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: -500.182936176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0567 -0.2406 0.0800 1.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3516 -64.0562 -63.8279 11.8798 -8.1307 4.0045

JOB |

Energies

Energy Value Units
SCF Done: -500.182907454 Eh
Zero-point correction 0.203148 Eh
Thermal correction to Energy 0.215116 Eh
Thermal correction to Enthalpy 0.216060 Eh
Thermal correction to Gibbs Free Energy 0.164265 Eh
Sum of electronic and zero-point Energies -499.979759 Eh
Sum of electronic and thermal Energies -499.967792 Eh
Sum of electronic and thermal Enthalpies -499.966847 Eh
Sum of electronic and thermal Free Energies -500.018643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0621 0.2270 -0.0220 1.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0715 -68.1240 -60.1283 14.1710 -0.8545 0.4802

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