GENERAL INFO

Title: 000019040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -349.859882185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1010 -1.6362 -0.8544 1.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1263 -55.7088 -47.2492 0.9109 -0.9143 -1.9285

JOB |

Energies

Energy Value Units
SCF Done: -349.859883664 Eh
Zero-point correction 0.193644 Eh
Thermal correction to Energy 0.204343 Eh
Thermal correction to Enthalpy 0.205287 Eh
Thermal correction to Gibbs Free Energy 0.157141 Eh
Sum of electronic and zero-point Energies -349.666240 Eh
Sum of electronic and thermal Energies -349.655540 Eh
Sum of electronic and thermal Enthalpies -349.654596 Eh
Sum of electronic and thermal Free Energies -349.702743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1147 -1.6976 -0.7230 1.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1109 -55.9211 -47.0659 0.6241 -1.1272 -1.2606

Report data Creative Commons License
This HTML file Creative Commons License