GENERAL INFO

Title: 000010976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 1
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: -351.085602243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1382 1.7758 -0.6957 1.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2350 -56.4138 -48.6928 -4.8087 2.0993 1.5482

JOB |

Energies

Energy Value Units
SCF Done: -351.085590160 Eh
Zero-point correction 0.217262 Eh
Thermal correction to Energy 0.228279 Eh
Thermal correction to Enthalpy 0.229223 Eh
Thermal correction to Gibbs Free Energy 0.180517 Eh
Sum of electronic and zero-point Energies -350.868328 Eh
Sum of electronic and thermal Energies -350.857311 Eh
Sum of electronic and thermal Enthalpies -350.856367 Eh
Sum of electronic and thermal Free Energies -350.905073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1279 -1.7147 0.8369 1.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1759 -56.1454 -49.1028 4.6127 -2.5384 2.2621

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