GENERAL INFO

Title: 000182385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114916
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: -997.063509605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6322 0.4684 0.4258 2.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3613 -125.9239 -134.1403 -9.2217 -5.2505 6.2348

JOB |

Energies

Energy Value Units
SCF Done: -997.063485993 Eh
Zero-point correction 0.395347 Eh
Thermal correction to Energy 0.416579 Eh
Thermal correction to Enthalpy 0.417523 Eh
Thermal correction to Gibbs Free Energy 0.344634 Eh
Sum of electronic and zero-point Energies -996.668139 Eh
Sum of electronic and thermal Energies -996.646907 Eh
Sum of electronic and thermal Enthalpies -996.645963 Eh
Sum of electronic and thermal Free Energies -996.718852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5668 0.7863 -0.3457 2.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6065 -123.7033 -134.4949 9.0229 -4.2226 -6.4649

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