GENERAL INFO

Title: 000201725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121657
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: -1095.39380016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0435 0.3877 -0.3153 3.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9964 -141.4870 -137.8280 5.4543 -4.2759 4.0481

JOB |

Energies

Energy Value Units
SCF Done: -1095.39377468 Eh
Zero-point correction 0.437059 Eh
Thermal correction to Energy 0.460963 Eh
Thermal correction to Enthalpy 0.461907 Eh
Thermal correction to Gibbs Free Energy 0.383085 Eh
Sum of electronic and zero-point Energies -1094.956716 Eh
Sum of electronic and thermal Energies -1094.932812 Eh
Sum of electronic and thermal Enthalpies -1094.931868 Eh
Sum of electronic and thermal Free Energies -1095.010690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0797 -0.0372 -0.1584 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7346 -140.7476 -137.2766 2.9207 3.2473 -3.3341

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