GENERAL INFO

Title: 000033191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -541.365611354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3531 2.8196 0.0084 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2031 -82.2509 -75.5770 -3.3399 3.9563 -4.1796

JOB |

Energies

Energy Value Units
SCF Done: -541.365708453 Eh
Zero-point correction 0.246606 Eh
Thermal correction to Energy 0.260220 Eh
Thermal correction to Enthalpy 0.261165 Eh
Thermal correction to Gibbs Free Energy 0.203650 Eh
Sum of electronic and zero-point Energies -541.119103 Eh
Sum of electronic and thermal Energies -541.105488 Eh
Sum of electronic and thermal Enthalpies -541.104544 Eh
Sum of electronic and thermal Free Energies -541.162058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4722 -1.9123 -2.0491 2.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1158 -82.0255 -74.8105 1.1460 -4.4565 -3.0858

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