GENERAL INFO

Title: 000155281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 4
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: -1223.45295960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3004 -1.6261 -0.1431 4.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0303 -150.6482 -144.6958 12.7658 -3.9215 -6.1775

JOB |

Energies

Energy Value Units
SCF Done: -1223.45290839 Eh
Zero-point correction 0.415293 Eh
Thermal correction to Energy 0.439037 Eh
Thermal correction to Enthalpy 0.439981 Eh
Thermal correction to Gibbs Free Energy 0.362355 Eh
Sum of electronic and zero-point Energies -1223.037616 Eh
Sum of electronic and thermal Energies -1223.013872 Eh
Sum of electronic and thermal Enthalpies -1223.012928 Eh
Sum of electronic and thermal Free Energies -1223.090553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3412 1.5139 -0.1224 4.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9341 -150.6184 -144.0177 10.8695 3.8389 6.0691

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