GENERAL INFO

Title: 000092496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -579.410884266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0901 -2.0999 2.6274 3.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0533 -78.5188 -90.0414 -3.4495 4.5443 1.1907

JOB |

Energies

Energy Value Units
SCF Done: -579.410870582 Eh
Zero-point correction 0.249321 Eh
Thermal correction to Energy 0.264669 Eh
Thermal correction to Enthalpy 0.265613 Eh
Thermal correction to Gibbs Free Energy 0.207000 Eh
Sum of electronic and zero-point Energies -579.161550 Eh
Sum of electronic and thermal Energies -579.146202 Eh
Sum of electronic and thermal Enthalpies -579.145257 Eh
Sum of electronic and thermal Free Energies -579.203870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2218 -2.5548 -2.1782 3.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6743 -79.6542 -89.3291 3.6053 3.5325 -3.4911

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