GENERAL INFO

Title: 000233724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O2
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: -1076.76025696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3336 2.0310 3.7315 4.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1704 -141.4903 -149.2075 -15.3651 3.7109 1.1518

JOB |

Energies

Energy Value Units
SCF Done: -1076.76023224 Eh
Zero-point correction 0.465254 Eh
Thermal correction to Energy 0.492749 Eh
Thermal correction to Enthalpy 0.493693 Eh
Thermal correction to Gibbs Free Energy 0.406481 Eh
Sum of electronic and zero-point Energies -1076.294978 Eh
Sum of electronic and thermal Energies -1076.267483 Eh
Sum of electronic and thermal Enthalpies -1076.266539 Eh
Sum of electronic and thermal Free Energies -1076.353751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7420 -4.0511 -0.6149 4.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8346 -145.9424 -150.2191 5.6209 -14.9807 -1.6141

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