GENERAL INFO

Title: 000171521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 2
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: -982.167498082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1952 0.0973 1.2369 1.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9401 -138.5141 -142.9573 2.7500 8.7715 4.1320

JOB |

Energies

Energy Value Units
SCF Done: -982.167398412 Eh
Zero-point correction 0.429766 Eh
Thermal correction to Energy 0.450488 Eh
Thermal correction to Enthalpy 0.451433 Eh
Thermal correction to Gibbs Free Energy 0.381820 Eh
Sum of electronic and zero-point Energies -981.737633 Eh
Sum of electronic and thermal Energies -981.716910 Eh
Sum of electronic and thermal Enthalpies -981.715966 Eh
Sum of electronic and thermal Free Energies -981.785579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1150 -0.4833 -1.2215 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2068 -138.4056 -142.7136 3.1111 -9.9149 0.9763

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