GENERAL INFO

Title: 000292522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181057
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: -502.086450694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7372 0.9199 0.0951 1.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7238 -68.9350 -77.4872 2.5252 1.3815 0.0812

JOB |

Energies

Energy Value Units
SCF Done: -502.086447927 Eh
Zero-point correction 0.218059 Eh
Thermal correction to Energy 0.230520 Eh
Thermal correction to Enthalpy 0.231464 Eh
Thermal correction to Gibbs Free Energy 0.178671 Eh
Sum of electronic and zero-point Energies -501.868389 Eh
Sum of electronic and thermal Energies -501.855928 Eh
Sum of electronic and thermal Enthalpies -501.854984 Eh
Sum of electronic and thermal Free Energies -501.907777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7356 0.9208 0.0993 1.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7278 -68.9240 -77.4465 2.5688 1.7069 0.0527

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