GENERAL INFO

Title: 000115600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1076.72021146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3211 -0.4238 1.4092 1.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9602 -148.0840 -147.9404 -2.7814 3.1027 6.6166

JOB |

Energies

Energy Value Units
SCF Done: -1076.72002672 Eh
Zero-point correction 0.473058 Eh
Thermal correction to Energy 0.495414 Eh
Thermal correction to Enthalpy 0.496358 Eh
Thermal correction to Gibbs Free Energy 0.418552 Eh
Sum of electronic and zero-point Energies -1076.246969 Eh
Sum of electronic and thermal Energies -1076.224613 Eh
Sum of electronic and thermal Enthalpies -1076.223669 Eh
Sum of electronic and thermal Free Energies -1076.301474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3239 0.1707 -1.4594 1.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2550 -145.7504 -150.2169 2.1171 -3.6948 6.1636

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