GENERAL INFO

Title: 000213958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O2
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: -1127.24902140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8501 -2.5098 -1.7240 3.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3292 -164.0184 -150.0780 -8.2626 -1.6881 -2.9955

JOB |

Energies

Energy Value Units
SCF Done: -1127.24899709 Eh
Zero-point correction 0.406203 Eh
Thermal correction to Energy 0.425738 Eh
Thermal correction to Enthalpy 0.426682 Eh
Thermal correction to Gibbs Free Energy 0.360895 Eh
Sum of electronic and zero-point Energies -1126.842794 Eh
Sum of electronic and thermal Energies -1126.823259 Eh
Sum of electronic and thermal Enthalpies -1126.822315 Eh
Sum of electronic and thermal Free Energies -1126.888102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8333 -2.4738 -1.7828 3.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3974 -163.7459 -150.2688 -8.3914 -1.5584 -3.3551

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