GENERAL INFO

Title: 000019831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15292
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: -749.068957672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0298 -1.9238 1.6379 4.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7801 -93.6130 -105.7144 -1.2286 -6.5387 -2.2150

JOB |

Energies

Energy Value Units
SCF Done: -749.068927616 Eh
Zero-point correction 0.303754 Eh
Thermal correction to Energy 0.319830 Eh
Thermal correction to Enthalpy 0.320774 Eh
Thermal correction to Gibbs Free Energy 0.256996 Eh
Sum of electronic and zero-point Energies -748.765174 Eh
Sum of electronic and thermal Energies -748.749098 Eh
Sum of electronic and thermal Enthalpies -748.748154 Eh
Sum of electronic and thermal Free Energies -748.811931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0077 -2.3865 -0.9293 4.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0845 -93.4042 -106.0021 -1.3012 -6.5910 -1.8792

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