GENERAL INFO

Title: 000121541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 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: -1091.61032911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6399 -1.0372 1.4221 4.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5173 -140.8555 -151.6929 11.2609 -3.7610 2.5275

JOB |

Energies

Energy Value Units
SCF Done: -1091.61032453 Eh
Zero-point correction 0.439185 Eh
Thermal correction to Energy 0.463492 Eh
Thermal correction to Enthalpy 0.464436 Eh
Thermal correction to Gibbs Free Energy 0.381915 Eh
Sum of electronic and zero-point Energies -1091.171139 Eh
Sum of electronic and thermal Energies -1091.146833 Eh
Sum of electronic and thermal Enthalpies -1091.145889 Eh
Sum of electronic and thermal Free Energies -1091.228410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6237 -1.1500 1.3759 4.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9227 -141.4264 -151.5871 10.6381 -3.6014 2.6430

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