GENERAL INFO

Title: 000143009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75940
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: -349.861995633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4059 0.7800 -0.3434 0.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0284 -47.5976 -51.8090 -3.5772 1.6907 -2.3378

JOB |

Energies

Energy Value Units
SCF Done: -349.862014115 Eh
Zero-point correction 0.193487 Eh
Thermal correction to Energy 0.204301 Eh
Thermal correction to Enthalpy 0.205245 Eh
Thermal correction to Gibbs Free Energy 0.157018 Eh
Sum of electronic and zero-point Energies -349.668527 Eh
Sum of electronic and thermal Energies -349.657713 Eh
Sum of electronic and thermal Enthalpies -349.656769 Eh
Sum of electronic and thermal Free Energies -349.704996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4190 -0.8456 -0.0006 0.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1664 -46.3841 -52.8525 3.8736 0.0000 -0.0120

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