GENERAL INFO

Title: 000177691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105006
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: -426.215656384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8053 -2.7525 0.4424 3.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9846 -60.2602 -57.6095 8.4204 1.0798 -1.0873

JOB |

Energies

Energy Value Units
SCF Done: -426.215662542 Eh
Zero-point correction 0.221539 Eh
Thermal correction to Energy 0.233667 Eh
Thermal correction to Enthalpy 0.234611 Eh
Thermal correction to Gibbs Free Energy 0.182151 Eh
Sum of electronic and zero-point Energies -425.994124 Eh
Sum of electronic and thermal Energies -425.981996 Eh
Sum of electronic and thermal Enthalpies -425.981052 Eh
Sum of electronic and thermal Free Energies -426.033512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6303 2.8731 -0.3465 3.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0711 -61.4486 -57.6815 -8.4428 -1.2572 -1.4461

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