GENERAL INFO

Title: 000093628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1014.00720822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7151 -3.0876 0.7738 3.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9296 -127.6740 -147.4039 15.7288 -3.2108 -4.4654

JOB |

Energies

Energy Value Units
SCF Done: -1014.00717559 Eh
Zero-point correction 0.384324 Eh
Thermal correction to Energy 0.407624 Eh
Thermal correction to Enthalpy 0.408568 Eh
Thermal correction to Gibbs Free Energy 0.330333 Eh
Sum of electronic and zero-point Energies -1013.622851 Eh
Sum of electronic and thermal Energies -1013.599551 Eh
Sum of electronic and thermal Enthalpies -1013.598607 Eh
Sum of electronic and thermal Free Energies -1013.676842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 3.2181 0.0610 3.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0239 -127.7974 -148.3710 15.7607 0.2618 0.0485

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