GENERAL INFO

Title: 000236382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136437
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: -654.562716461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1306 0.2050 0.1549 1.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5820 -79.6166 -84.0830 -2.1910 0.2947 -0.1515

JOB |

Energies

Energy Value Units
SCF Done: -654.562698592 Eh
Zero-point correction 0.254615 Eh
Thermal correction to Energy 0.269726 Eh
Thermal correction to Enthalpy 0.270670 Eh
Thermal correction to Gibbs Free Energy 0.211258 Eh
Sum of electronic and zero-point Energies -654.308084 Eh
Sum of electronic and thermal Energies -654.292972 Eh
Sum of electronic and thermal Enthalpies -654.292028 Eh
Sum of electronic and thermal Free Energies -654.351441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1255 0.0022 0.2780 1.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1976 -80.7322 -84.1157 -4.0007 0.6930 0.3156

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