GENERAL INFO

Title: 000015376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1149.51329343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2706 -1.3509 2.7136 3.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8563 -141.4130 -152.4340 -3.6369 4.5302 -8.2787

JOB |

Energies

Energy Value Units
SCF Done: -1149.51335162 Eh
Zero-point correction 0.433558 Eh
Thermal correction to Energy 0.456807 Eh
Thermal correction to Enthalpy 0.457751 Eh
Thermal correction to Gibbs Free Energy 0.382623 Eh
Sum of electronic and zero-point Energies -1149.079793 Eh
Sum of electronic and thermal Energies -1149.056545 Eh
Sum of electronic and thermal Enthalpies -1149.055600 Eh
Sum of electronic and thermal Free Energies -1149.130729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2122 1.5248 2.6262 3.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4377 -141.4201 -153.0985 -4.7226 -5.1643 7.1115

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