GENERAL INFO

Title: 000124418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 3
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: -1057.30850297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 2.6249 -2.0711 3.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3136 -124.1611 -150.3072 -14.9753 -0.2313 2.5798

JOB |

Energies

Energy Value Units
SCF Done: -1057.30840461 Eh
Zero-point correction 0.427333 Eh
Thermal correction to Energy 0.450944 Eh
Thermal correction to Enthalpy 0.451888 Eh
Thermal correction to Gibbs Free Energy 0.371361 Eh
Sum of electronic and zero-point Energies -1056.881071 Eh
Sum of electronic and thermal Energies -1056.857461 Eh
Sum of electronic and thermal Enthalpies -1056.856517 Eh
Sum of electronic and thermal Free Energies -1056.937044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5800 -2.5819 -2.0541 3.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6712 -131.6454 -150.2610 -12.1263 3.1093 -3.4901

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