GENERAL INFO

Title: 000209477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 1
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: -827.358967952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9064 0.5963 0.7722 2.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6976 -117.6124 -114.3185 -3.6851 -1.2253 -2.7344

JOB |

Energies

Energy Value Units
SCF Done: -827.358841843 Eh
Zero-point correction 0.345668 Eh
Thermal correction to Energy 0.363619 Eh
Thermal correction to Enthalpy 0.364564 Eh
Thermal correction to Gibbs Free Energy 0.299003 Eh
Sum of electronic and zero-point Energies -827.013174 Eh
Sum of electronic and thermal Energies -826.995222 Eh
Sum of electronic and thermal Enthalpies -826.994278 Eh
Sum of electronic and thermal Free Energies -827.059839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5822 -1.3128 -0.5995 2.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2465 -115.4742 -113.4535 5.1313 1.0582 -1.8134

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