GENERAL INFO

Title: 000250115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.593939686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9177 -0.8309 -1.2326 1.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3071 -84.4276 -85.5813 2.7694 5.3127 -0.2310

JOB |

Energies

Energy Value Units
SCF Done: -654.593853943 Eh
Zero-point correction 0.258421 Eh
Thermal correction to Energy 0.271850 Eh
Thermal correction to Enthalpy 0.272794 Eh
Thermal correction to Gibbs Free Energy 0.217994 Eh
Sum of electronic and zero-point Energies -654.335433 Eh
Sum of electronic and thermal Energies -654.322004 Eh
Sum of electronic and thermal Enthalpies -654.321060 Eh
Sum of electronic and thermal Free Energies -654.375860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8497 -1.3885 0.6339 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5077 -86.5098 -84.1400 6.0597 -1.5700 -0.1524

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