GENERAL INFO

Title: 000136898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69215
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: -425.027804654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3708 -2.0064 -1.8100 2.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2048 -54.5446 -56.2814 0.4567 0.2133 -1.9951

JOB |

Energies

Energy Value Units
SCF Done: -425.027801685 Eh
Zero-point correction 0.200610 Eh
Thermal correction to Energy 0.210528 Eh
Thermal correction to Enthalpy 0.211472 Eh
Thermal correction to Gibbs Free Energy 0.166759 Eh
Sum of electronic and zero-point Energies -424.827192 Eh
Sum of electronic and thermal Energies -424.817274 Eh
Sum of electronic and thermal Enthalpies -424.816330 Eh
Sum of electronic and thermal Free Energies -424.861042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 -1.9523 1.8680 2.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2076 -54.5390 -56.4539 -0.5036 0.2241 2.0183

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