GENERAL INFO

Title: 000041805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 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: -1057.11803236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0142 1.2402 0.1122 1.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0829 -149.3213 -146.6618 23.2557 -0.6946 -2.4416

JOB |

Energies

Energy Value Units
SCF Done: -1057.11803434 Eh
Zero-point correction 0.417378 Eh
Thermal correction to Energy 0.439482 Eh
Thermal correction to Enthalpy 0.440426 Eh
Thermal correction to Gibbs Free Energy 0.363526 Eh
Sum of electronic and zero-point Energies -1056.700656 Eh
Sum of electronic and thermal Energies -1056.678553 Eh
Sum of electronic and thermal Enthalpies -1056.677609 Eh
Sum of electronic and thermal Free Energies -1056.754508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0055 1.2507 -0.0679 1.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4148 -148.9041 -146.5154 -23.3228 -1.1145 2.7908

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