GENERAL INFO

Title: 000061177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45018
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: -425.036800613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2975 1.0360 -0.0310 2.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0977 -59.2187 -54.8401 8.1340 -0.2265 0.1293

JOB |

Energies

Energy Value Units
SCF Done: -425.036802420 Eh
Zero-point correction 0.199551 Eh
Thermal correction to Energy 0.210991 Eh
Thermal correction to Enthalpy 0.211936 Eh
Thermal correction to Gibbs Free Energy 0.160710 Eh
Sum of electronic and zero-point Energies -424.837251 Eh
Sum of electronic and thermal Energies -424.825811 Eh
Sum of electronic and thermal Enthalpies -424.824867 Eh
Sum of electronic and thermal Free Energies -424.876093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2938 -1.0447 -0.0011 2.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5447 -59.2958 -54.8364 -8.2894 -0.0052 -0.0039

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