GENERAL INFO

Title: 000129865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 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: -1055.00405214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2557 4.2748 -0.4461 7.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5135 -137.4273 -152.0052 5.4667 7.9651 -1.9179

JOB |

Energies

Energy Value Units
SCF Done: -1055.00402894 Eh
Zero-point correction 0.387330 Eh
Thermal correction to Energy 0.409788 Eh
Thermal correction to Enthalpy 0.410733 Eh
Thermal correction to Gibbs Free Energy 0.333444 Eh
Sum of electronic and zero-point Energies -1054.616699 Eh
Sum of electronic and thermal Energies -1054.594241 Eh
Sum of electronic and thermal Enthalpies -1054.593296 Eh
Sum of electronic and thermal Free Energies -1054.670585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2478 -4.0746 -1.4010 7.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8939 -138.9663 -150.8923 -1.8955 -8.7761 4.3788

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