GENERAL INFO

Title: 000048932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 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: -749.109122816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4354 -2.9771 -0.7740 3.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1172 -105.0384 -101.5867 -2.0882 -1.3952 0.3439

JOB |

Energies

Energy Value Units
SCF Done: -749.109085835 Eh
Zero-point correction 0.304595 Eh
Thermal correction to Energy 0.320751 Eh
Thermal correction to Enthalpy 0.321695 Eh
Thermal correction to Gibbs Free Energy 0.257960 Eh
Sum of electronic and zero-point Energies -748.804491 Eh
Sum of electronic and thermal Energies -748.788335 Eh
Sum of electronic and thermal Enthalpies -748.787390 Eh
Sum of electronic and thermal Free Energies -748.851125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4489 3.0099 0.6034 3.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7639 -105.0231 -101.6734 2.9693 1.3815 0.4646

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