GENERAL INFO

Title: 000235972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136794
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: -1076.70879183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3878 -2.2852 1.7961 3.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6402 -135.2619 -150.8879 4.2655 1.3662 2.0595

JOB |

Energies

Energy Value Units
SCF Done: -1076.70876893 Eh
Zero-point correction 0.465884 Eh
Thermal correction to Energy 0.493887 Eh
Thermal correction to Enthalpy 0.494831 Eh
Thermal correction to Gibbs Free Energy 0.405423 Eh
Sum of electronic and zero-point Energies -1076.242885 Eh
Sum of electronic and thermal Energies -1076.214882 Eh
Sum of electronic and thermal Enthalpies -1076.213938 Eh
Sum of electronic and thermal Free Energies -1076.303346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2892 -2.3045 1.8449 3.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1265 -135.2816 -151.2415 2.6551 0.2845 1.3615

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