GENERAL INFO

Title: 000041552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27324
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: -654.562774395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0885 -1.2693 -1.2655 1.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4040 -83.2590 -91.1061 8.9315 6.9137 -1.5080

JOB |

Energies

Energy Value Units
SCF Done: -654.562768057 Eh
Zero-point correction 0.255565 Eh
Thermal correction to Energy 0.271268 Eh
Thermal correction to Enthalpy 0.272212 Eh
Thermal correction to Gibbs Free Energy 0.209192 Eh
Sum of electronic and zero-point Energies -654.307203 Eh
Sum of electronic and thermal Energies -654.291500 Eh
Sum of electronic and thermal Enthalpies -654.290556 Eh
Sum of electronic and thermal Free Energies -654.353576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0608 -1.4801 1.0132 1.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9260 -84.8468 -90.0308 -9.8357 5.2272 2.7447

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