GENERAL INFO

Title: 000178875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 2 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: -1373.52319573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8030 4.9924 -1.4498 5.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3233 -149.4246 -172.0929 19.1059 -2.8774 -5.5842

JOB |

Energies

Energy Value Units
SCF Done: -1373.52315526 Eh
Zero-point correction 0.401299 Eh
Thermal correction to Energy 0.429589 Eh
Thermal correction to Enthalpy 0.430534 Eh
Thermal correction to Gibbs Free Energy 0.339271 Eh
Sum of electronic and zero-point Energies -1373.121856 Eh
Sum of electronic and thermal Energies -1373.093566 Eh
Sum of electronic and thermal Enthalpies -1373.092622 Eh
Sum of electronic and thermal Free Energies -1373.183884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4610 -5.1233 -1.1017 5.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6829 -145.6314 -172.9859 16.8201 1.2471 3.6212

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