GENERAL INFO

Title: 000081322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 1
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: -579.449973522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3887 2.8323 0.0481 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4640 -82.9754 -85.2401 6.6781 -0.2776 0.1062

JOB |

Energies

Energy Value Units
SCF Done: -579.449972110 Eh
Zero-point correction 0.251322 Eh
Thermal correction to Energy 0.264815 Eh
Thermal correction to Enthalpy 0.265759 Eh
Thermal correction to Gibbs Free Energy 0.211931 Eh
Sum of electronic and zero-point Energies -579.198650 Eh
Sum of electronic and thermal Energies -579.185157 Eh
Sum of electronic and thermal Enthalpies -579.184213 Eh
Sum of electronic and thermal Free Energies -579.238041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3719 -2.8463 0.0507 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1310 -83.0797 -85.2394 6.5092 0.2881 -0.1062

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