GENERAL INFO

Title: 000115907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1036.67218430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.3577 -6.9986 3.2398 21.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
0.7453 -99.5943 -138.1274 -51.3780 -0.2395 -7.8846

JOB |

Energies

Energy Value Units
SCF Done: -1036.67202830 Eh
Zero-point correction 0.434085 Eh
Thermal correction to Energy 0.457648 Eh
Thermal correction to Enthalpy 0.458592 Eh
Thermal correction to Gibbs Free Energy 0.375583 Eh
Sum of electronic and zero-point Energies -1036.237943 Eh
Sum of electronic and thermal Energies -1036.214380 Eh
Sum of electronic and thermal Enthalpies -1036.213436 Eh
Sum of electronic and thermal Free Energies -1036.296445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.4589 0.4362 -3.5441 20.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
12.9008 -121.6061 -137.1478 7.6482 4.2018 8.4053

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