GENERAL INFO

Title: 000005268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1241.62875668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5695 -0.5212 -0.0057 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7205 -172.8323 -165.4108 8.1625 3.0889 1.3137

JOB |

Energies

Energy Value Units
SCF Done: -1241.62877324 Eh
Zero-point correction 0.434775 Eh
Thermal correction to Energy 0.458622 Eh
Thermal correction to Enthalpy 0.459567 Eh
Thermal correction to Gibbs Free Energy 0.379054 Eh
Sum of electronic and zero-point Energies -1241.193998 Eh
Sum of electronic and thermal Energies -1241.170151 Eh
Sum of electronic and thermal Enthalpies -1241.169207 Eh
Sum of electronic and thermal Free Energies -1241.249719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5839 -0.3710 0.0477 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3423 -173.3974 -165.4618 6.8774 3.0279 1.0293

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