GENERAL INFO

Title: 000277469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27N3O2
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: -1053.54115532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4160 3.1048 2.5525 4.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2545 -143.0331 -146.4000 -41.1264 -0.0068 -0.3201

JOB |

Energies

Energy Value Units
SCF Done: -1053.54111186 Eh
Zero-point correction 0.428399 Eh
Thermal correction to Energy 0.453330 Eh
Thermal correction to Enthalpy 0.454275 Eh
Thermal correction to Gibbs Free Energy 0.371558 Eh
Sum of electronic and zero-point Energies -1053.112712 Eh
Sum of electronic and thermal Energies -1053.087781 Eh
Sum of electronic and thermal Enthalpies -1053.086837 Eh
Sum of electronic and thermal Free Energies -1053.169554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3668 2.9659 2.7199 4.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8066 -143.8168 -146.4476 -41.7095 -2.6990 -0.6583

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