GENERAL INFO

Title: /solvent THF_n=1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198104
Program: Gaussian 09 ES64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C4H8O
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -232.295275899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.0823 0.0017 2.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6273 -34.8233 -30.7753 -0.0022 0.1118 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -232.295275899 Eh
Zero-point correction 0.116493 Eh
Thermal correction to Energy 0.121368 Eh
Thermal correction to Enthalpy 0.122313 Eh
Thermal correction to Gibbs Free Energy 0.088501 Eh
Sum of electronic and zero-point Energies -232.178782 Eh
Sum of electronic and thermal Energies -232.173907 Eh
Sum of electronic and thermal Enthalpies -232.172963 Eh
Sum of electronic and thermal Free Energies -232.206775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.0823 0.0017 2.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6273 -34.8233 -30.7753 -0.0022 0.1118 -0.0029

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