GENERAL INFO

Title: 000048261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1094.19546609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2657 -0.3644 -2.7912 2.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8253 -139.2310 -143.3978 7.9683 4.5868 3.6565

JOB |

Energies

Energy Value Units
SCF Done: -1094.19537447 Eh
Zero-point correction 0.415368 Eh
Thermal correction to Energy 0.437719 Eh
Thermal correction to Enthalpy 0.438663 Eh
Thermal correction to Gibbs Free Energy 0.358782 Eh
Sum of electronic and zero-point Energies -1093.780006 Eh
Sum of electronic and thermal Energies -1093.757656 Eh
Sum of electronic and thermal Enthalpies -1093.756712 Eh
Sum of electronic and thermal Free Energies -1093.836593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2137 -0.8456 2.6894 2.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3579 -138.3952 -144.4534 -8.6992 2.6856 -2.5879

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