GENERAL INFO

Title: 000243347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.834549704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 0.1466 1.4908 1.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5048 -84.3348 -102.8715 -0.7341 -1.9369 6.6886

JOB |

Energies

Energy Value Units
SCF Done: -693.834578224 Eh
Zero-point correction 0.286618 Eh
Thermal correction to Energy 0.301968 Eh
Thermal correction to Enthalpy 0.302913 Eh
Thermal correction to Gibbs Free Energy 0.243006 Eh
Sum of electronic and zero-point Energies -693.547960 Eh
Sum of electronic and thermal Energies -693.532610 Eh
Sum of electronic and thermal Enthalpies -693.531666 Eh
Sum of electronic and thermal Free Energies -693.591572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1949 0.1484 -1.4942 1.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5245 -84.2436 -102.9789 0.7929 -1.6274 -6.5136

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