GENERAL INFO

Title: 000213044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO2
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: -944.153342797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3410 -1.8168 0.8067 2.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3285 -142.6349 -124.2745 -9.3929 -0.2599 2.2647

JOB |

Energies

Energy Value Units
SCF Done: -944.153238909 Eh
Zero-point correction 0.425948 Eh
Thermal correction to Energy 0.445324 Eh
Thermal correction to Enthalpy 0.446268 Eh
Thermal correction to Gibbs Free Energy 0.376002 Eh
Sum of electronic and zero-point Energies -943.727291 Eh
Sum of electronic and thermal Energies -943.707915 Eh
Sum of electronic and thermal Enthalpies -943.706971 Eh
Sum of electronic and thermal Free Energies -943.777237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3845 -1.7051 -0.9619 2.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0855 -141.7483 -125.2786 9.3392 0.8082 -4.1438

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