GENERAL INFO

Title: 000030220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -426.212905110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8583 -0.7197 2.1470 2.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8473 -56.7628 -57.8580 1.5095 1.7056 0.6225

JOB |

Energies

Energy Value Units
SCF Done: -426.212921922 Eh
Zero-point correction 0.220632 Eh
Thermal correction to Energy 0.233015 Eh
Thermal correction to Enthalpy 0.233959 Eh
Thermal correction to Gibbs Free Energy 0.180932 Eh
Sum of electronic and zero-point Energies -425.992290 Eh
Sum of electronic and thermal Energies -425.979907 Eh
Sum of electronic and thermal Enthalpies -425.978963 Eh
Sum of electronic and thermal Free Energies -426.031990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8068 -0.8820 2.1060 2.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8687 -56.9014 -57.6022 1.2512 1.8337 0.5858

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