GENERAL INFO

Title: 000074446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -464.066441049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2127 1.2458 -0.0003 1.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9285 -59.6387 -70.8608 5.3337 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -464.066443120 Eh
Zero-point correction 0.212071 Eh
Thermal correction to Energy 0.223952 Eh
Thermal correction to Enthalpy 0.224897 Eh
Thermal correction to Gibbs Free Energy 0.174451 Eh
Sum of electronic and zero-point Energies -463.854372 Eh
Sum of electronic and thermal Energies -463.842491 Eh
Sum of electronic and thermal Enthalpies -463.841547 Eh
Sum of electronic and thermal Free Energies -463.891992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2206 -1.2444 -0.0003 1.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0211 -59.4507 -70.8608 5.3716 0.0002 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License