GENERAL INFO

Title: 000015461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -502.120661184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5748 -0.0012 -2.6037 3.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9832 -64.6629 -77.1421 -0.0057 -7.5783 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -502.120665045 Eh
Zero-point correction 0.215219 Eh
Thermal correction to Energy 0.227386 Eh
Thermal correction to Enthalpy 0.228330 Eh
Thermal correction to Gibbs Free Energy 0.176146 Eh
Sum of electronic and zero-point Energies -501.905446 Eh
Sum of electronic and thermal Energies -501.893279 Eh
Sum of electronic and thermal Enthalpies -501.892335 Eh
Sum of electronic and thermal Free Energies -501.944519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5307 -0.0022 2.6299 3.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6361 -64.6627 -77.5265 0.0085 -7.4281 0.0052

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