GENERAL INFO

Title: 000045317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 3
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: -1019.26706708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 0.8593 0.0100 1.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3572 -145.3616 -139.1948 -0.0756 0.1267 -1.1465

JOB |

Energies

Energy Value Units
SCF Done: -1019.26690588 Eh
Zero-point correction 0.423577 Eh
Thermal correction to Energy 0.447542 Eh
Thermal correction to Enthalpy 0.448486 Eh
Thermal correction to Gibbs Free Energy 0.365512 Eh
Sum of electronic and zero-point Energies -1018.843329 Eh
Sum of electronic and thermal Energies -1018.819364 Eh
Sum of electronic and thermal Enthalpies -1018.818420 Eh
Sum of electronic and thermal Free Energies -1018.901394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0231 -0.8451 0.0421 1.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9799 -145.5845 -139.0599 -0.4261 0.5632 -0.5844

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