GENERAL INFO

Title: 000162511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -503.269941331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8268 2.0148 2.0694 3.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2278 -74.2653 -72.3977 -2.8584 -4.9930 -3.7014

JOB |

Energies

Energy Value Units
SCF Done: -503.269962666 Eh
Zero-point correction 0.240535 Eh
Thermal correction to Energy 0.252504 Eh
Thermal correction to Enthalpy 0.253448 Eh
Thermal correction to Gibbs Free Energy 0.203264 Eh
Sum of electronic and zero-point Energies -503.029427 Eh
Sum of electronic and thermal Energies -503.017459 Eh
Sum of electronic and thermal Enthalpies -503.016514 Eh
Sum of electronic and thermal Free Energies -503.066699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7568 2.0740 -2.0373 3.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8220 -74.7552 -72.4253 2.8071 -4.8244 3.8651

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