GENERAL INFO

Title: 000267972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29N3O2
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: -1054.64547796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2800 -0.1476 -1.2708 4.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7505 -145.0199 -139.5110 -0.8555 8.5405 5.2872

JOB |

Energies

Energy Value Units
SCF Done: -1054.64539509 Eh
Zero-point correction 0.451609 Eh
Thermal correction to Energy 0.475153 Eh
Thermal correction to Enthalpy 0.476098 Eh
Thermal correction to Gibbs Free Energy 0.396887 Eh
Sum of electronic and zero-point Energies -1054.193786 Eh
Sum of electronic and thermal Energies -1054.170242 Eh
Sum of electronic and thermal Enthalpies -1054.169297 Eh
Sum of electronic and thermal Free Energies -1054.248508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2917 0.4688 -1.1455 4.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7076 -139.8090 -145.2822 -2.1261 7.6061 7.6282

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