GENERAL INFO

Title: 000134282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1173.87577025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2530 -1.2934 -1.8523 3.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3290 -161.3892 -159.2768 -11.9850 -4.2493 -0.9620

JOB |

Energies

Energy Value Units
SCF Done: -1173.87577889 Eh
Zero-point correction 0.489789 Eh
Thermal correction to Energy 0.518488 Eh
Thermal correction to Enthalpy 0.519432 Eh
Thermal correction to Gibbs Free Energy 0.423717 Eh
Sum of electronic and zero-point Energies -1173.385990 Eh
Sum of electronic and thermal Energies -1173.357291 Eh
Sum of electronic and thermal Enthalpies -1173.356347 Eh
Sum of electronic and thermal Free Energies -1173.452062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2053 -1.3670 1.8566 3.1904

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2327 -162.2044 -159.3063 11.7739 -4.7816 1.1987

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