GENERAL INFO

Title: 000054125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34963
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: -904.668204709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3126 -1.7114 -1.2224 2.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2364 -120.3654 -126.8465 -2.9321 9.0732 -4.0786

JOB |

Energies

Energy Value Units
SCF Done: -904.668178377 Eh
Zero-point correction 0.378589 Eh
Thermal correction to Energy 0.398534 Eh
Thermal correction to Enthalpy 0.399478 Eh
Thermal correction to Gibbs Free Energy 0.329571 Eh
Sum of electronic and zero-point Energies -904.289589 Eh
Sum of electronic and thermal Energies -904.269645 Eh
Sum of electronic and thermal Enthalpies -904.268701 Eh
Sum of electronic and thermal Free Energies -904.338607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4268 1.6317 -1.2041 2.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4264 -120.6843 -126.6222 -3.2395 -9.4798 3.4570

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