GENERAL INFO

Title: 000003283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 1
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: -233.320489387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.5589 0.0000 1.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4654 -32.9179 -32.4837 0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -233.320489387 Eh
Zero-point correction 0.133612 Eh
Thermal correction to Energy 0.140595 Eh
Thermal correction to Enthalpy 0.141540 Eh
Thermal correction to Gibbs Free Energy 0.103280 Eh
Sum of electronic and zero-point Energies -233.186877 Eh
Sum of electronic and thermal Energies -233.179894 Eh
Sum of electronic and thermal Enthalpies -233.178950 Eh
Sum of electronic and thermal Free Energies -233.217209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.5589 0.0000 1.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4654 -32.9429 -32.4837 0.0001 0.0000 0.0000

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