GENERAL INFO

Title: 000261448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27N3O2
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: -1015.44353276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9647 1.9918 -1.6245 3.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3588 -133.5721 -141.2760 -6.0452 7.9465 4.8574

JOB |

Energies

Energy Value Units
SCF Done: -1015.44327548 Eh
Zero-point correction 0.423535 Eh
Thermal correction to Energy 0.445998 Eh
Thermal correction to Enthalpy 0.446942 Eh
Thermal correction to Gibbs Free Energy 0.368315 Eh
Sum of electronic and zero-point Energies -1015.019741 Eh
Sum of electronic and thermal Energies -1014.997277 Eh
Sum of electronic and thermal Enthalpies -1014.996333 Eh
Sum of electronic and thermal Free Energies -1015.074961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9823 1.5874 -1.9950 3.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1548 -132.3939 -143.1793 -5.6247 8.5902 3.4252

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