GENERAL INFO

Title: 000016296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.526550840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4405 2.1691 -0.0188 2.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9597 -86.2555 -86.2591 2.8489 -0.2342 0.3530

JOB |

Energies

Energy Value Units
SCF Done: -616.526535747 Eh
Zero-point correction 0.251539 Eh
Thermal correction to Energy 0.266177 Eh
Thermal correction to Enthalpy 0.267122 Eh
Thermal correction to Gibbs Free Energy 0.207397 Eh
Sum of electronic and zero-point Energies -616.274997 Eh
Sum of electronic and thermal Energies -616.260358 Eh
Sum of electronic and thermal Enthalpies -616.259414 Eh
Sum of electronic and thermal Free Energies -616.319138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4509 -2.1670 0.0152 2.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2301 -86.2731 -86.2475 3.5265 0.2704 -0.2389

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