GENERAL INFO

Title: 000006568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3541
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: -233.331830214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3416 -0.7635 1.1023 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8653 -32.6243 -33.0216 -2.5488 -1.0503 1.5726

JOB |

Energies

Energy Value Units
SCF Done: -233.331831005 Eh
Zero-point correction 0.133334 Eh
Thermal correction to Energy 0.140268 Eh
Thermal correction to Enthalpy 0.141212 Eh
Thermal correction to Gibbs Free Energy 0.103512 Eh
Sum of electronic and zero-point Energies -233.198497 Eh
Sum of electronic and thermal Energies -233.191563 Eh
Sum of electronic and thermal Enthalpies -233.190619 Eh
Sum of electronic and thermal Free Energies -233.228319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3418 -0.7709 1.0969 1.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9577 -32.6250 -32.9279 -2.5338 -1.0990 1.5992

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