GENERAL INFO

Title: 000137829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -389.145085707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8477 1.2410 0.9104 1.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5683 -59.7691 -57.3715 -1.0010 -2.6342 -1.1664

JOB |

Energies

Energy Value Units
SCF Done: -389.145087790 Eh
Zero-point correction 0.225963 Eh
Thermal correction to Energy 0.235810 Eh
Thermal correction to Enthalpy 0.236754 Eh
Thermal correction to Gibbs Free Energy 0.191546 Eh
Sum of electronic and zero-point Energies -388.919125 Eh
Sum of electronic and thermal Energies -388.909278 Eh
Sum of electronic and thermal Enthalpies -388.908334 Eh
Sum of electronic and thermal Free Energies -388.953542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8567 1.2343 0.9111 1.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6512 -59.8280 -57.3132 -0.8594 -2.6232 -1.1828

Report data Creative Commons License
This HTML file Creative Commons License