GENERAL INFO

Title: 000293746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190363
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: -1015.51565993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7610 -1.0053 2.4059 6.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3348 -124.9424 -149.7743 0.9624 -8.7947 9.6827

JOB |

Energies

Energy Value Units
SCF Done: -1015.51555417 Eh
Zero-point correction 0.422211 Eh
Thermal correction to Energy 0.447014 Eh
Thermal correction to Enthalpy 0.447959 Eh
Thermal correction to Gibbs Free Energy 0.364752 Eh
Sum of electronic and zero-point Energies -1015.093343 Eh
Sum of electronic and thermal Energies -1015.068540 Eh
Sum of electronic and thermal Enthalpies -1015.067596 Eh
Sum of electronic and thermal Free Energies -1015.150802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8442 1.1027 -2.1493 6.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8091 -127.6138 -147.5544 -1.4757 8.6024 12.5147

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