GENERAL INFO

Title: 000196367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1299.61752979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1152 0.2174 -0.8640 0.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5397 -153.8050 -182.2043 -6.0281 -4.1652 4.5553

JOB |

Energies

Energy Value Units
SCF Done: -1299.61749198 Eh
Zero-point correction 0.425772 Eh
Thermal correction to Energy 0.451630 Eh
Thermal correction to Enthalpy 0.452574 Eh
Thermal correction to Gibbs Free Energy 0.366290 Eh
Sum of electronic and zero-point Energies -1299.191720 Eh
Sum of electronic and thermal Energies -1299.165862 Eh
Sum of electronic and thermal Enthalpies -1299.164918 Eh
Sum of electronic and thermal Free Energies -1299.251202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0484 -0.2792 -0.8524 0.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6219 -151.3453 -181.6461 -3.3978 2.8016 -7.0483

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