GENERAL INFO

Title: 000225425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N3O2
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: -1092.78609242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8464 -0.8124 -0.3169 1.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1577 -141.3301 -151.7449 -3.4355 -6.0904 0.7101

JOB |

Energies

Energy Value Units
SCF Done: -1092.78606914 Eh
Zero-point correction 0.456383 Eh
Thermal correction to Energy 0.482373 Eh
Thermal correction to Enthalpy 0.483317 Eh
Thermal correction to Gibbs Free Energy 0.395203 Eh
Sum of electronic and zero-point Energies -1092.329686 Eh
Sum of electronic and thermal Energies -1092.303696 Eh
Sum of electronic and thermal Enthalpies -1092.302752 Eh
Sum of electronic and thermal Free Energies -1092.390866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8727 0.7669 0.3570 1.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6059 -140.8453 -152.0074 4.0434 5.5937 1.1518

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