GENERAL INFO

Title: 000039748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -941.736987658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7466 -0.1595 -1.5342 2.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0765 -109.5070 -134.6789 -2.6394 6.4617 -3.9869

JOB |

Energies

Energy Value Units
SCF Done: -941.736904284 Eh
Zero-point correction 0.376308 Eh
Thermal correction to Energy 0.396463 Eh
Thermal correction to Enthalpy 0.397407 Eh
Thermal correction to Gibbs Free Energy 0.324225 Eh
Sum of electronic and zero-point Energies -941.360596 Eh
Sum of electronic and thermal Energies -941.340441 Eh
Sum of electronic and thermal Enthalpies -941.339497 Eh
Sum of electronic and thermal Free Energies -941.412679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7441 -0.0243 1.5454 2.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3683 -108.9838 -134.9464 2.6470 6.2550 2.7459

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