GENERAL INFO

Title: 000011182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7410
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: -233.314617443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 1.6157 0.0030 1.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3358 -33.7524 -32.6025 2.3256 0.0070 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -233.314617831 Eh
Zero-point correction 0.133628 Eh
Thermal correction to Energy 0.140668 Eh
Thermal correction to Enthalpy 0.141612 Eh
Thermal correction to Gibbs Free Energy 0.103210 Eh
Sum of electronic and zero-point Energies -233.180990 Eh
Sum of electronic and thermal Energies -233.173950 Eh
Sum of electronic and thermal Enthalpies -233.173006 Eh
Sum of electronic and thermal Free Energies -233.211408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -1.6157 0.0068 1.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2938 -33.9234 -32.6025 2.2854 -0.0100 0.0042

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