GENERAL INFO

Title: 000021720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1016.92299175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0948 1.7599 1.8949 4.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4686 -137.8551 -132.9393 -0.0605 -1.4857 2.5591

JOB |

Energies

Energy Value Units
SCF Done: -1016.92290670 Eh
Zero-point correction 0.378508 Eh
Thermal correction to Energy 0.401301 Eh
Thermal correction to Enthalpy 0.402245 Eh
Thermal correction to Gibbs Free Energy 0.322213 Eh
Sum of electronic and zero-point Energies -1016.544398 Eh
Sum of electronic and thermal Energies -1016.521606 Eh
Sum of electronic and thermal Enthalpies -1016.520661 Eh
Sum of electronic and thermal Free Energies -1016.600693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0981 2.4983 -0.6561 4.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3571 -134.2987 -136.7608 0.0182 -0.6012 -3.0736

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