GENERAL INFO

Title: 000119100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89268
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
-0.2715 -1.3518 2.7129 3.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8611 -141.4048 -152.4380 -3.6329 4.5254 -8.2771

JOB |

Energies

Energy Value Units
SCF Done: -1149.51335154 Eh
Zero-point correction 0.433559 Eh
Thermal correction to Energy 0.456807 Eh
Thermal correction to Enthalpy 0.457752 Eh
Thermal correction to Gibbs Free Energy 0.382625 Eh
Sum of electronic and zero-point Energies -1149.079793 Eh
Sum of electronic and thermal Energies -1149.056544 Eh
Sum of electronic and thermal Enthalpies -1149.055600 Eh
Sum of electronic and thermal Free Energies -1149.130727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2119 1.5248 2.6261 3.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4372 -141.4202 -153.0989 -4.7231 -5.1638 7.1114

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