GENERAL INFO

Title: 000025264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -980.988296761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4154 -1.2421 3.9118 4.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0374 -133.0855 -141.2077 -12.3085 9.8681 -0.5505

JOB |

Energies

Energy Value Units
SCF Done: -980.988257605 Eh
Zero-point correction 0.401935 Eh
Thermal correction to Energy 0.425262 Eh
Thermal correction to Enthalpy 0.426206 Eh
Thermal correction to Gibbs Free Energy 0.344939 Eh
Sum of electronic and zero-point Energies -980.586323 Eh
Sum of electronic and thermal Energies -980.562996 Eh
Sum of electronic and thermal Enthalpies -980.562052 Eh
Sum of electronic and thermal Free Energies -980.643319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8846 -2.5234 2.9886 4.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2929 -130.7752 -139.5823 -15.5811 5.0306 1.1555

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