GENERAL INFO

Title: 000029721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -997.036892561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1742 2.9905 4.3108 5.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0421 -130.5612 -139.7215 5.9028 9.6965 6.1945

JOB |

Energies

Energy Value Units
SCF Done: -997.036846951 Eh
Zero-point correction 0.390144 Eh
Thermal correction to Energy 0.412660 Eh
Thermal correction to Enthalpy 0.413604 Eh
Thermal correction to Gibbs Free Energy 0.333461 Eh
Sum of electronic and zero-point Energies -996.646703 Eh
Sum of electronic and thermal Energies -996.624187 Eh
Sum of electronic and thermal Enthalpies -996.623243 Eh
Sum of electronic and thermal Free Energies -996.703386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1443 -3.8709 -3.5427 5.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8202 -128.1757 -142.4329 -7.0042 -6.7100 3.4269

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