GENERAL INFO

Title: 000292629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34O
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: -704.342385083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8566 -1.0576 -1.0527 1.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4706 -105.4904 -111.8505 -0.2271 -4.2459 -0.6509

JOB |

Energies

Energy Value Units
SCF Done: -704.342387522 Eh
Zero-point correction 0.468786 Eh
Thermal correction to Energy 0.492155 Eh
Thermal correction to Enthalpy 0.493099 Eh
Thermal correction to Gibbs Free Energy 0.412900 Eh
Sum of electronic and zero-point Energies -703.873602 Eh
Sum of electronic and thermal Energies -703.850232 Eh
Sum of electronic and thermal Enthalpies -703.849288 Eh
Sum of electronic and thermal Free Energies -703.929488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8619 1.0104 -1.0938 1.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5018 -105.3975 -111.8423 -0.0017 4.2309 0.3308

Report data Creative Commons License
This HTML file Creative Commons License