GENERAL INFO

Title: 000098155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -424.967318931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0374 0.2227 0.7742 2.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2430 -54.8266 -54.3673 4.9588 -4.6216 0.1811

JOB |

Energies

Energy Value Units
SCF Done: -424.967331191 Eh
Zero-point correction 0.198444 Eh
Thermal correction to Energy 0.209634 Eh
Thermal correction to Enthalpy 0.210578 Eh
Thermal correction to Gibbs Free Energy 0.160459 Eh
Sum of electronic and zero-point Energies -424.768887 Eh
Sum of electronic and thermal Energies -424.757697 Eh
Sum of electronic and thermal Enthalpies -424.756753 Eh
Sum of electronic and thermal Free Energies -424.806872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0478 -0.3644 0.6877 2.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5227 -54.8282 -54.3666 3.9369 5.6056 -0.4053

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