GENERAL INFO

Title: 000023246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16207
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: -579.383634451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3502 -1.2142 2.3745 2.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6425 -81.9549 -87.6859 2.1193 -6.0271 3.3275

JOB |

Energies

Energy Value Units
SCF Done: -579.383585132 Eh
Zero-point correction 0.251725 Eh
Thermal correction to Energy 0.265735 Eh
Thermal correction to Enthalpy 0.266679 Eh
Thermal correction to Gibbs Free Energy 0.208109 Eh
Sum of electronic and zero-point Energies -579.131860 Eh
Sum of electronic and thermal Energies -579.117850 Eh
Sum of electronic and thermal Enthalpies -579.116906 Eh
Sum of electronic and thermal Free Energies -579.175476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3644 1.7386 2.0197 2.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5693 -83.4929 -85.7884 2.8894 4.8962 -4.1373

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