GENERAL INFO

Title: 000174100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 1
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: -904.661907475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4825 2.2929 -2.3762 3.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2002 -135.1673 -125.2254 0.7137 -2.8873 0.1136

JOB |

Energies

Energy Value Units
SCF Done: -904.661920788 Eh
Zero-point correction 0.378131 Eh
Thermal correction to Energy 0.398352 Eh
Thermal correction to Enthalpy 0.399296 Eh
Thermal correction to Gibbs Free Energy 0.327823 Eh
Sum of electronic and zero-point Energies -904.283790 Eh
Sum of electronic and thermal Energies -904.263569 Eh
Sum of electronic and thermal Enthalpies -904.262625 Eh
Sum of electronic and thermal Free Energies -904.334098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4628 2.2738 2.3978 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0427 -135.5746 -125.3464 -1.5692 -2.8608 -0.4308

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