GENERAL INFO

Title: 000005515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 O 5
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: -1428.82116585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7369 1.3004 -2.0973 8.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1904 -177.8958 -181.1399 2.8095 21.9449 2.1387

JOB |

Energies

Energy Value Units
SCF Done: -1428.82108089 Eh
Zero-point correction 0.420343 Eh
Thermal correction to Energy 0.448369 Eh
Thermal correction to Enthalpy 0.449313 Eh
Thermal correction to Gibbs Free Energy 0.361957 Eh
Sum of electronic and zero-point Energies -1428.400738 Eh
Sum of electronic and thermal Energies -1428.372712 Eh
Sum of electronic and thermal Enthalpies -1428.371767 Eh
Sum of electronic and thermal Free Energies -1428.459124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6712 -1.0829 2.4315 8.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8509 -177.0306 -182.6553 -6.2812 -21.4031 1.8853

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