GENERAL INFO

Title: 000140511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -349.877173264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1730 3.1949 -0.6664 3.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0608 -58.7387 -50.3223 4.4739 -0.6145 0.9957

JOB |

Energies

Energy Value Units
SCF Done: -349.877170470 Eh
Zero-point correction 0.194102 Eh
Thermal correction to Energy 0.204647 Eh
Thermal correction to Enthalpy 0.205591 Eh
Thermal correction to Gibbs Free Energy 0.157050 Eh
Sum of electronic and zero-point Energies -349.683069 Eh
Sum of electronic and thermal Energies -349.672524 Eh
Sum of electronic and thermal Enthalpies -349.671580 Eh
Sum of electronic and thermal Free Energies -349.720121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1095 3.1806 0.7433 3.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3308 -59.6217 -50.3652 -3.7870 -0.6502 -1.2651

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