GENERAL INFO

Title: 000065465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 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: -1051.03623898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3214 4.3853 2.3056 5.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8896 -137.3640 -139.6150 24.3155 22.2086 -2.1966

JOB |

Energies

Energy Value Units
SCF Done: -1051.03616438 Eh
Zero-point correction 0.385717 Eh
Thermal correction to Energy 0.406739 Eh
Thermal correction to Enthalpy 0.407683 Eh
Thermal correction to Gibbs Free Energy 0.333737 Eh
Sum of electronic and zero-point Energies -1050.650447 Eh
Sum of electronic and thermal Energies -1050.629425 Eh
Sum of electronic and thermal Enthalpies -1050.628481 Eh
Sum of electronic and thermal Free Energies -1050.702428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4849 -4.1036 2.6919 5.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1491 -136.0977 -139.6950 21.6622 -23.9782 1.2406

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