GENERAL INFO

Title: 000064818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -654.474924611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2026 0.7280 -2.1369 2.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2430 -90.3564 -83.0776 -0.8907 -5.1958 -1.3635

JOB |

Energies

Energy Value Units
SCF Done: -654.474938172 Eh
Zero-point correction 0.254263 Eh
Thermal correction to Energy 0.270565 Eh
Thermal correction to Enthalpy 0.271509 Eh
Thermal correction to Gibbs Free Energy 0.206733 Eh
Sum of electronic and zero-point Energies -654.220675 Eh
Sum of electronic and thermal Energies -654.204374 Eh
Sum of electronic and thermal Enthalpies -654.203429 Eh
Sum of electronic and thermal Free Energies -654.268205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2030 1.4609 -1.7212 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3480 -88.5379 -84.5368 0.1974 -5.1749 -3.4137

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