GENERAL INFO

Title: 000270562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O
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: -578.234900785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7397 0.2046 -1.3321 2.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5446 -76.4471 -89.8597 0.7125 -0.0353 -3.1159

JOB |

Energies

Energy Value Units
SCF Done: -578.234913577 Eh
Zero-point correction 0.231947 Eh
Thermal correction to Energy 0.244434 Eh
Thermal correction to Enthalpy 0.245378 Eh
Thermal correction to Gibbs Free Energy 0.193021 Eh
Sum of electronic and zero-point Energies -578.002967 Eh
Sum of electronic and thermal Energies -577.990480 Eh
Sum of electronic and thermal Enthalpies -577.989535 Eh
Sum of electronic and thermal Free Energies -578.041893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7969 0.8616 0.9331 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1876 -77.5170 -88.7398 -1.1559 -0.9008 -4.9078

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