GENERAL INFO

Title: 000283056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO3
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: -1056.10926704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4719 3.5490 0.5196 4.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1489 -144.2701 -137.3445 5.9641 -0.7992 -2.2670

JOB |

Energies

Energy Value Units
SCF Done: -1056.10934535 Eh
Zero-point correction 0.409822 Eh
Thermal correction to Energy 0.431287 Eh
Thermal correction to Enthalpy 0.432231 Eh
Thermal correction to Gibbs Free Energy 0.361231 Eh
Sum of electronic and zero-point Energies -1055.699523 Eh
Sum of electronic and thermal Energies -1055.678058 Eh
Sum of electronic and thermal Enthalpies -1055.677114 Eh
Sum of electronic and thermal Free Energies -1055.748115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4733 4.2741 0.7288 4.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6677 -146.1738 -137.2602 4.0175 -1.3269 -2.1840

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