GENERAL INFO

Title: 000052265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1095.39514472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9388 1.3442 0.8074 1.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6783 -143.2899 -142.3406 -7.7205 1.3221 1.8229

JOB |

Energies

Energy Value Units
SCF Done: -1095.39520809 Eh
Zero-point correction 0.433584 Eh
Thermal correction to Energy 0.459488 Eh
Thermal correction to Enthalpy 0.460433 Eh
Thermal correction to Gibbs Free Energy 0.373721 Eh
Sum of electronic and zero-point Energies -1094.961624 Eh
Sum of electronic and thermal Energies -1094.935720 Eh
Sum of electronic and thermal Enthalpies -1094.934775 Eh
Sum of electronic and thermal Free Energies -1095.021487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2756 0.4847 1.2175 1.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3837 -146.0273 -141.4038 4.3548 -2.6295 0.4336

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