GENERAL INFO

Title: 000006560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3549
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: -233.326990797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0648 -1.4505 -1.0224 1.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0741 -32.8560 -32.9593 -3.0729 -2.8362 0.2862

JOB |

Energies

Energy Value Units
SCF Done: -233.326990905 Eh
Zero-point correction 0.133469 Eh
Thermal correction to Energy 0.140448 Eh
Thermal correction to Enthalpy 0.141392 Eh
Thermal correction to Gibbs Free Energy 0.103599 Eh
Sum of electronic and zero-point Energies -233.193521 Eh
Sum of electronic and thermal Energies -233.186543 Eh
Sum of electronic and thermal Enthalpies -233.185599 Eh
Sum of electronic and thermal Free Energies -233.223392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 -1.4513 1.0219 1.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1269 -32.8344 -32.9788 3.0902 -2.8428 -0.2807

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