GENERAL INFO

Title: 000115784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 3
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: -500.123963903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 0.1031 3.1385 3.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9040 -55.7582 -63.4267 -5.1067 -4.1195 1.2428

JOB |

Energies

Energy Value Units
SCF Done: -500.123946503 Eh
Zero-point correction 0.201880 Eh
Thermal correction to Energy 0.214527 Eh
Thermal correction to Enthalpy 0.215471 Eh
Thermal correction to Gibbs Free Energy 0.161164 Eh
Sum of electronic and zero-point Energies -499.922066 Eh
Sum of electronic and thermal Energies -499.909420 Eh
Sum of electronic and thermal Enthalpies -499.908475 Eh
Sum of electronic and thermal Free Energies -499.962782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0463 2.5565 1.8237 3.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8070 -59.4958 -59.8534 -6.2023 1.7984 -3.9752

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