GENERAL INFO

Title: 000008792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -655.773608210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0266 0.5248 -1.2058 1.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4706 -83.8610 -90.6942 -4.6214 10.0830 -0.7675

JOB |

Energies

Energy Value Units
SCF Done: -655.773597929 Eh
Zero-point correction 0.279071 Eh
Thermal correction to Energy 0.294904 Eh
Thermal correction to Enthalpy 0.295849 Eh
Thermal correction to Gibbs Free Energy 0.232379 Eh
Sum of electronic and zero-point Energies -655.494527 Eh
Sum of electronic and thermal Energies -655.478694 Eh
Sum of electronic and thermal Enthalpies -655.477749 Eh
Sum of electronic and thermal Free Energies -655.541219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9786 -0.6814 1.1669 1.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4673 -84.8714 -90.4929 5.8247 -9.7007 0.4646

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