GENERAL INFO

Title: 000130239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66752
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: -1054.91859944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4133 4.4185 -2.4532 7.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9329 -138.4454 -140.2410 -3.5608 11.5088 -8.0721

JOB |

Energies

Energy Value Units
SCF Done: -1054.91859887 Eh
Zero-point correction 0.381928 Eh
Thermal correction to Energy 0.406753 Eh
Thermal correction to Enthalpy 0.407697 Eh
Thermal correction to Gibbs Free Energy 0.325534 Eh
Sum of electronic and zero-point Energies -1054.536671 Eh
Sum of electronic and thermal Energies -1054.511846 Eh
Sum of electronic and thermal Enthalpies -1054.510901 Eh
Sum of electronic and thermal Free Energies -1054.593065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6411 4.6715 1.0929 7.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3673 -131.7105 -146.9343 10.9914 4.2204 4.4244

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