GENERAL INFO

Title: 000138393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72158
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: -424.968165567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 1.3484 0.9404 1.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1711 -57.3689 -55.8613 1.1144 -1.7647 -0.3174

JOB |

Energies

Energy Value Units
SCF Done: -424.968086522 Eh
Zero-point correction 0.200064 Eh
Thermal correction to Energy 0.210113 Eh
Thermal correction to Enthalpy 0.211057 Eh
Thermal correction to Gibbs Free Energy 0.165785 Eh
Sum of electronic and zero-point Energies -424.768022 Eh
Sum of electronic and thermal Energies -424.757974 Eh
Sum of electronic and thermal Enthalpies -424.757030 Eh
Sum of electronic and thermal Free Energies -424.802301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5305 1.4511 0.7709 1.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1690 -57.4447 -55.8478 0.7834 -1.8724 -0.1120

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