GENERAL INFO

Title: 000101555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1019.06913419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5506 0.5435 -0.9752 1.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7011 -132.7290 -141.0915 -3.4530 -2.3067 -1.7045

JOB |

Energies

Energy Value Units
SCF Done: -1019.06904844 Eh
Zero-point correction 0.405192 Eh
Thermal correction to Energy 0.429279 Eh
Thermal correction to Enthalpy 0.430224 Eh
Thermal correction to Gibbs Free Energy 0.348358 Eh
Sum of electronic and zero-point Energies -1018.663856 Eh
Sum of electronic and thermal Energies -1018.639769 Eh
Sum of electronic and thermal Enthalpies -1018.638825 Eh
Sum of electronic and thermal Free Energies -1018.720691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6001 0.3879 -1.0201 1.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3292 -133.6490 -140.5072 -3.4068 -2.0128 -2.7495

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