GENERAL INFO

Title: 000183099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 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: -919.503544244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1595 -3.2645 2.3105 4.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9910 -127.8844 -130.9463 10.9007 -22.1194 2.9236

JOB |

Energies

Energy Value Units
SCF Done: -919.503534712 Eh
Zero-point correction 0.342769 Eh
Thermal correction to Energy 0.362663 Eh
Thermal correction to Enthalpy 0.363607 Eh
Thermal correction to Gibbs Free Energy 0.291421 Eh
Sum of electronic and zero-point Energies -919.160766 Eh
Sum of electronic and thermal Energies -919.140872 Eh
Sum of electronic and thermal Enthalpies -919.139928 Eh
Sum of electronic and thermal Free Energies -919.212114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8246 3.7499 1.8085 4.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5399 -132.2990 -129.6646 14.1216 19.8139 -5.0239

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