GENERAL INFO

Title: 000058884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1056.11160694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9081 0.4866 0.3173 1.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8251 -134.9522 -141.8114 -1.0562 -6.3418 -7.4802

JOB |

Energies

Energy Value Units
SCF Done: -1056.11166900 Eh
Zero-point correction 0.406428 Eh
Thermal correction to Energy 0.428876 Eh
Thermal correction to Enthalpy 0.429820 Eh
Thermal correction to Gibbs Free Energy 0.353565 Eh
Sum of electronic and zero-point Energies -1055.705241 Eh
Sum of electronic and thermal Energies -1055.682793 Eh
Sum of electronic and thermal Enthalpies -1055.681849 Eh
Sum of electronic and thermal Free Energies -1055.758104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6214 -0.9731 0.6298 1.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3787 -131.9547 -145.7428 1.5415 7.0373 -1.3094

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