GENERAL INFO

Title: 000012187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6576
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: -349.895105940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2625 2.3916 -1.4775 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7040 -52.8353 -51.5533 -2.6919 2.2122 2.0373

JOB |

Energies

Energy Value Units
SCF Done: -349.895078931 Eh
Zero-point correction 0.193731 Eh
Thermal correction to Energy 0.204366 Eh
Thermal correction to Enthalpy 0.205311 Eh
Thermal correction to Gibbs Free Energy 0.157074 Eh
Sum of electronic and zero-point Energies -349.701348 Eh
Sum of electronic and thermal Energies -349.690712 Eh
Sum of electronic and thermal Enthalpies -349.689768 Eh
Sum of electronic and thermal Free Energies -349.738005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2449 -2.2246 1.7213 2.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6840 -52.3090 -52.2238 2.4703 -2.5302 2.2508

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