GENERAL INFO

Title: 000121387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -997.068693648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0544 -1.4152 -0.7348 3.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5111 -139.1174 -129.9485 -8.7565 -13.6389 0.9244

JOB |

Energies

Energy Value Units
SCF Done: -997.068705610 Eh
Zero-point correction 0.391733 Eh
Thermal correction to Energy 0.414949 Eh
Thermal correction to Enthalpy 0.415894 Eh
Thermal correction to Gibbs Free Energy 0.335057 Eh
Sum of electronic and zero-point Energies -996.676973 Eh
Sum of electronic and thermal Energies -996.653756 Eh
Sum of electronic and thermal Enthalpies -996.652812 Eh
Sum of electronic and thermal Free Energies -996.733649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0543 1.5740 -0.2571 3.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0104 -137.9599 -131.7658 -12.0926 9.9816 -2.4427

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