GENERAL INFO

Title: 000130907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1054.96861197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7775 -3.6506 -0.9920 5.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9479 -123.2046 -144.6687 8.3365 -0.0404 2.7255

JOB |

Energies

Energy Value Units
SCF Done: -1054.96865426 Eh
Zero-point correction 0.386896 Eh
Thermal correction to Energy 0.408841 Eh
Thermal correction to Enthalpy 0.409785 Eh
Thermal correction to Gibbs Free Energy 0.336734 Eh
Sum of electronic and zero-point Energies -1054.581759 Eh
Sum of electronic and thermal Energies -1054.559813 Eh
Sum of electronic and thermal Enthalpies -1054.558869 Eh
Sum of electronic and thermal Free Energies -1054.631920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9095 4.3666 1.0236 5.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1222 -128.1394 -144.7262 -12.9669 -0.8172 2.4939

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