GENERAL INFO

Title: 000203342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -867.797898105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4676 2.0267 1.0084 2.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6798 -125.8520 -120.7739 1.4534 4.7797 1.2787

JOB |

Energies

Energy Value Units
SCF Done: -867.797901240 Eh
Zero-point correction 0.391703 Eh
Thermal correction to Energy 0.413226 Eh
Thermal correction to Enthalpy 0.414170 Eh
Thermal correction to Gibbs Free Energy 0.340298 Eh
Sum of electronic and zero-point Energies -867.406198 Eh
Sum of electronic and thermal Energies -867.384675 Eh
Sum of electronic and thermal Enthalpies -867.383731 Eh
Sum of electronic and thermal Free Energies -867.457604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6135 2.1713 -0.5026 2.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5909 -124.3886 -121.9390 -2.5834 3.9365 -2.5728

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