GENERAL INFO

Title: 000062485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1015.20300431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9312 -1.0966 -0.1769 2.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8655 -128.0986 -146.2761 8.0627 -0.5404 6.4400

JOB |

Energies

Energy Value Units
SCF Done: -1015.20301460 Eh
Zero-point correction 0.406654 Eh
Thermal correction to Energy 0.429840 Eh
Thermal correction to Enthalpy 0.430784 Eh
Thermal correction to Gibbs Free Energy 0.354522 Eh
Sum of electronic and zero-point Energies -1014.796361 Eh
Sum of electronic and thermal Energies -1014.773174 Eh
Sum of electronic and thermal Enthalpies -1014.772230 Eh
Sum of electronic and thermal Free Energies -1014.848492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9181 1.1078 -0.2355 2.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8099 -128.7864 -145.3308 7.9518 0.3140 -7.5188

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