GENERAL INFO

Title: 000018551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13503
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: -1095.39146658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6293 1.0509 0.2522 3.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4268 -142.1569 -143.7087 6.0284 1.2266 -4.0343

JOB |

Energies

Energy Value Units
SCF Done: -1095.39137011 Eh
Zero-point correction 0.433194 Eh
Thermal correction to Energy 0.457983 Eh
Thermal correction to Enthalpy 0.458927 Eh
Thermal correction to Gibbs Free Energy 0.375909 Eh
Sum of electronic and zero-point Energies -1094.958176 Eh
Sum of electronic and thermal Energies -1094.933387 Eh
Sum of electronic and thermal Enthalpies -1094.932443 Eh
Sum of electronic and thermal Free Energies -1095.015461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7579 0.0111 -0.4687 3.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4847 -140.8186 -147.3611 -4.1541 -2.5704 -2.3094

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