GENERAL INFO

Title: 000182094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1148.28675993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4557 -1.9590 -0.8776 4.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2500 -126.5997 -155.3590 9.3338 -1.4076 2.2325

JOB |

Energies

Energy Value Units
SCF Done: -1148.28678106 Eh
Zero-point correction 0.409268 Eh
Thermal correction to Energy 0.432430 Eh
Thermal correction to Enthalpy 0.433374 Eh
Thermal correction to Gibbs Free Energy 0.357835 Eh
Sum of electronic and zero-point Energies -1147.877513 Eh
Sum of electronic and thermal Energies -1147.854351 Eh
Sum of electronic and thermal Enthalpies -1147.853407 Eh
Sum of electronic and thermal Free Energies -1147.928946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4739 1.9005 0.9316 4.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6333 -127.1664 -155.5013 -9.3578 1.5802 2.0070

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