GENERAL INFO

Title: 000210129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 1
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: -1054.48748653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6195 3.5178 2.2919 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6976 -146.0120 -150.2153 -0.8525 -4.9392 -6.0729

JOB |

Energies

Energy Value Units
SCF Done: -1054.48745131 Eh
Zero-point correction 0.438506 Eh
Thermal correction to Energy 0.462623 Eh
Thermal correction to Enthalpy 0.463567 Eh
Thermal correction to Gibbs Free Energy 0.382634 Eh
Sum of electronic and zero-point Energies -1054.048945 Eh
Sum of electronic and thermal Energies -1054.024829 Eh
Sum of electronic and thermal Enthalpies -1054.023885 Eh
Sum of electronic and thermal Free Energies -1054.104817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5295 3.6649 -2.1583 4.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9141 -146.6254 -149.6491 1.5775 -5.3033 6.2985

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