GENERAL INFO

Title: 000041180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1053.80424017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2234 -2.0698 0.5010 2.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7379 -139.9876 -141.1203 -8.6785 1.6724 1.3790

JOB |

Energies

Energy Value Units
SCF Done: -1053.80419925 Eh
Zero-point correction 0.361310 Eh
Thermal correction to Energy 0.383953 Eh
Thermal correction to Enthalpy 0.384897 Eh
Thermal correction to Gibbs Free Energy 0.306628 Eh
Sum of electronic and zero-point Energies -1053.442890 Eh
Sum of electronic and thermal Energies -1053.420246 Eh
Sum of electronic and thermal Enthalpies -1053.419302 Eh
Sum of electronic and thermal Free Energies -1053.497571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2415 2.0888 0.3538 2.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9769 -139.8467 -140.8944 -9.0092 -1.4267 -1.2720

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