GENERAL INFO

Title: 000104378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.241947346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 0.0250 -4.3176 4.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1951 -69.6939 -83.1528 0.1416 -11.2256 0.0687

JOB |

Energies

Energy Value Units
SCF Done: -577.241947655 Eh
Zero-point correction 0.219367 Eh
Thermal correction to Energy 0.233048 Eh
Thermal correction to Enthalpy 0.233993 Eh
Thermal correction to Gibbs Free Energy 0.176501 Eh
Sum of electronic and zero-point Energies -577.022580 Eh
Sum of electronic and thermal Energies -577.008899 Eh
Sum of electronic and thermal Enthalpies -577.007955 Eh
Sum of electronic and thermal Free Energies -577.065447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3647 0.0305 4.3201 4.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9639 -69.6930 -83.4995 -0.1399 -10.6816 -0.0479

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