GENERAL INFO

Title: 000231761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O
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: -502.085307422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 1.0058 -0.6169 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2700 -67.5746 -75.7758 1.4223 -0.7906 0.4309

JOB |

Energies

Energy Value Units
SCF Done: -502.085310385 Eh
Zero-point correction 0.217149 Eh
Thermal correction to Energy 0.229794 Eh
Thermal correction to Enthalpy 0.230738 Eh
Thermal correction to Gibbs Free Energy 0.177049 Eh
Sum of electronic and zero-point Energies -501.868162 Eh
Sum of electronic and thermal Energies -501.855516 Eh
Sum of electronic and thermal Enthalpies -501.854572 Eh
Sum of electronic and thermal Free Energies -501.908261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.9431 0.7089 1.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2696 -67.6763 -75.6320 -1.1950 1.1105 -0.4024

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