GENERAL INFO

Title: 000290545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO3
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: -1053.70829651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9157 3.1672 1.6912 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8719 -140.3275 -137.9716 -9.5618 -0.8414 1.0288

JOB |

Energies

Energy Value Units
SCF Done: -1053.70828549 Eh
Zero-point correction 0.361002 Eh
Thermal correction to Energy 0.384283 Eh
Thermal correction to Enthalpy 0.385227 Eh
Thermal correction to Gibbs Free Energy 0.304798 Eh
Sum of electronic and zero-point Energies -1053.347283 Eh
Sum of electronic and thermal Energies -1053.324003 Eh
Sum of electronic and thermal Enthalpies -1053.323059 Eh
Sum of electronic and thermal Free Energies -1053.403487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9723 3.1608 -1.6715 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2825 -140.6180 -138.0589 9.5118 -0.9448 -0.9344

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