GENERAL INFO

Title: 000058818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1094.12092490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2994 -0.5714 -1.7474 3.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1109 -134.4900 -147.9473 -4.3585 9.4589 3.8434

JOB |

Energies

Energy Value Units
SCF Done: -1094.12089013 Eh
Zero-point correction 0.410738 Eh
Thermal correction to Energy 0.435596 Eh
Thermal correction to Enthalpy 0.436541 Eh
Thermal correction to Gibbs Free Energy 0.350743 Eh
Sum of electronic and zero-point Energies -1093.710152 Eh
Sum of electronic and thermal Energies -1093.685294 Eh
Sum of electronic and thermal Enthalpies -1093.684350 Eh
Sum of electronic and thermal Free Energies -1093.770147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7681 1.5312 -2.0628 3.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8930 -133.9006 -147.7609 0.1011 -10.5649 -1.9574

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