GENERAL INFO

Title: 000004841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.08409610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8832 -0.4359 0.3669 19.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4832 -133.5825 -147.4268 12.8865 -1.0620 -6.1365

JOB |

Energies

Energy Value Units
SCF Done: -1173.08402782 Eh
Zero-point correction 0.484525 Eh
Thermal correction to Energy 0.509903 Eh
Thermal correction to Enthalpy 0.510847 Eh
Thermal correction to Gibbs Free Energy 0.425743 Eh
Sum of electronic and zero-point Energies -1172.599503 Eh
Sum of electronic and thermal Energies -1172.574125 Eh
Sum of electronic and thermal Enthalpies -1172.573181 Eh
Sum of electronic and thermal Free Energies -1172.658285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6481 2.2804 0.2831 18.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1331 -133.8179 -149.4250 -3.9810 1.3178 -2.6513

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