GENERAL INFO

Title: 000087662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1148.27763711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0962 -0.8673 0.2759 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6402 -126.7772 -169.5109 0.4301 -0.4119 -7.6694

JOB |

Energies

Energy Value Units
SCF Done: -1148.27765231 Eh
Zero-point correction 0.407361 Eh
Thermal correction to Energy 0.432944 Eh
Thermal correction to Enthalpy 0.433888 Eh
Thermal correction to Gibbs Free Energy 0.347411 Eh
Sum of electronic and zero-point Energies -1147.870291 Eh
Sum of electronic and thermal Energies -1147.844708 Eh
Sum of electronic and thermal Enthalpies -1147.843764 Eh
Sum of electronic and thermal Free Energies -1147.930241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0888 0.9019 0.2471 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1463 -127.5755 -168.7318 0.4138 -0.7870 9.5302

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