GENERAL INFO

Title: 000018586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1171.50024669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5289 -1.6874 1.3583 2.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7155 -158.9324 -152.9257 -2.9588 -4.4461 3.8243

JOB |

Energies

Energy Value Units
SCF Done: -1171.50021411 Eh
Zero-point correction 0.446445 Eh
Thermal correction to Energy 0.473127 Eh
Thermal correction to Enthalpy 0.474071 Eh
Thermal correction to Gibbs Free Energy 0.383494 Eh
Sum of electronic and zero-point Energies -1171.053769 Eh
Sum of electronic and thermal Energies -1171.027087 Eh
Sum of electronic and thermal Enthalpies -1171.026143 Eh
Sum of electronic and thermal Free Energies -1171.116721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4046 1.4930 -1.6066 2.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3791 -158.1491 -154.3343 2.3572 3.9070 4.2550

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