GENERAL INFO

Title: 000005598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 O 2
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: -1128.49193559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4675 -1.9969 1.2145 3.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7158 -169.9891 -152.8014 -4.2935 -13.3146 3.6574

JOB |

Energies

Energy Value Units
SCF Done: -1128.49191776 Eh
Zero-point correction 0.421800 Eh
Thermal correction to Energy 0.446424 Eh
Thermal correction to Enthalpy 0.447368 Eh
Thermal correction to Gibbs Free Energy 0.363549 Eh
Sum of electronic and zero-point Energies -1128.070118 Eh
Sum of electronic and thermal Energies -1128.045494 Eh
Sum of electronic and thermal Enthalpies -1128.044550 Eh
Sum of electronic and thermal Free Energies -1128.128368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6796 -1.6258 -1.3144 3.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3548 -170.2270 -154.5422 -6.0464 -9.9930 -0.3345

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