GENERAL INFO

Title: 000041333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27461
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: -349.861279321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6829 0.1133 1.2152 2.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2076 -47.2779 -51.0383 3.2610 -1.9361 1.9829

JOB |

Energies

Energy Value Units
SCF Done: -349.861289976 Eh
Zero-point correction 0.193264 Eh
Thermal correction to Energy 0.203760 Eh
Thermal correction to Enthalpy 0.204704 Eh
Thermal correction to Gibbs Free Energy 0.158135 Eh
Sum of electronic and zero-point Energies -349.668026 Eh
Sum of electronic and thermal Energies -349.657530 Eh
Sum of electronic and thermal Enthalpies -349.656586 Eh
Sum of electronic and thermal Free Energies -349.703155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6655 -0.2130 1.2256 2.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8681 -46.9430 -51.0182 2.4672 2.1588 -1.8745

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