GENERAL INFO

Title: 000016237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.273101923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7028 1.8240 -0.0185 1.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9767 -85.7568 -71.1718 -2.1924 0.7305 -0.9625

JOB |

Energies

Energy Value Units
SCF Done: -577.273025301 Eh
Zero-point correction 0.223131 Eh
Thermal correction to Energy 0.235653 Eh
Thermal correction to Enthalpy 0.236597 Eh
Thermal correction to Gibbs Free Energy 0.181322 Eh
Sum of electronic and zero-point Energies -577.049895 Eh
Sum of electronic and thermal Energies -577.037372 Eh
Sum of electronic and thermal Enthalpies -577.036428 Eh
Sum of electronic and thermal Free Energies -577.091703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7202 -1.6367 0.7901 1.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2484 -82.1734 -74.8493 -1.7538 0.0333 6.4378

Report data Creative Commons License
This HTML file Creative Commons License