GENERAL INFO

Title: 000069886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49553
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: -577.282864719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1856 -1.9806 -0.2573 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9169 -78.0518 -79.9359 1.9147 0.2026 0.3150

JOB |

Energies

Energy Value Units
SCF Done: -577.282881012 Eh
Zero-point correction 0.222125 Eh
Thermal correction to Energy 0.235336 Eh
Thermal correction to Enthalpy 0.236280 Eh
Thermal correction to Gibbs Free Energy 0.182453 Eh
Sum of electronic and zero-point Energies -577.060756 Eh
Sum of electronic and thermal Energies -577.047545 Eh
Sum of electronic and thermal Enthalpies -577.046601 Eh
Sum of electronic and thermal Free Energies -577.100428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1847 1.9972 0.0118 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9827 -77.9586 -79.9871 1.5858 -0.0082 -0.0025

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