GENERAL INFO

Title: 000054603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 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: -977.208444538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7516 -6.4095 -2.9400 7.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5475 -129.3192 -129.5104 7.4108 10.7479 2.9837

JOB |

Energies

Energy Value Units
SCF Done: -977.208379967 Eh
Zero-point correction 0.404706 Eh
Thermal correction to Energy 0.427493 Eh
Thermal correction to Enthalpy 0.428437 Eh
Thermal correction to Gibbs Free Energy 0.350832 Eh
Sum of electronic and zero-point Energies -976.803674 Eh
Sum of electronic and thermal Energies -976.780887 Eh
Sum of electronic and thermal Enthalpies -976.779943 Eh
Sum of electronic and thermal Free Energies -976.857548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5901 4.5984 2.8417 7.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0321 -132.1133 -133.1788 8.3917 -6.1104 -3.5242

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