GENERAL INFO

Title: 000056436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1203.57287695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2514 2.9678 1.7781 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7547 -161.6501 -157.5056 -29.3173 -32.3585 -3.9040

JOB |

Energies

Energy Value Units
SCF Done: -1203.57283634 Eh
Zero-point correction 0.425324 Eh
Thermal correction to Energy 0.450371 Eh
Thermal correction to Enthalpy 0.451315 Eh
Thermal correction to Gibbs Free Energy 0.367015 Eh
Sum of electronic and zero-point Energies -1203.147513 Eh
Sum of electronic and thermal Energies -1203.122466 Eh
Sum of electronic and thermal Enthalpies -1203.121522 Eh
Sum of electronic and thermal Free Energies -1203.205821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2305 -2.1227 2.7341 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3578 -158.5947 -161.0124 -15.7329 40.8123 4.5808

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