GENERAL INFO

Title: 000018360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13582
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: -655.697649748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4536 0.5888 -0.4655 1.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5364 -88.5760 -91.5456 8.4070 -2.0342 0.4912

JOB |

Energies

Energy Value Units
SCF Done: -655.697648464 Eh
Zero-point correction 0.277594 Eh
Thermal correction to Energy 0.293296 Eh
Thermal correction to Enthalpy 0.294240 Eh
Thermal correction to Gibbs Free Energy 0.233777 Eh
Sum of electronic and zero-point Energies -655.420054 Eh
Sum of electronic and thermal Energies -655.404353 Eh
Sum of electronic and thermal Enthalpies -655.403409 Eh
Sum of electronic and thermal Free Energies -655.463872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4523 0.5146 0.5507 1.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6763 -88.4608 -91.5584 -8.0568 -3.0910 -0.0520

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