GENERAL INFO

Title: 000178851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1296.19527864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2047 -0.2463 -3.1863 4.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4483 -145.9622 -157.6606 -1.7221 -1.4099 8.8614

JOB |

Energies

Energy Value Units
SCF Done: -1296.19524712 Eh
Zero-point correction 0.368620 Eh
Thermal correction to Energy 0.395451 Eh
Thermal correction to Enthalpy 0.396396 Eh
Thermal correction to Gibbs Free Energy 0.308482 Eh
Sum of electronic and zero-point Energies -1295.826627 Eh
Sum of electronic and thermal Energies -1295.799796 Eh
Sum of electronic and thermal Enthalpies -1295.798852 Eh
Sum of electronic and thermal Free Energies -1295.886765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1673 -1.1624 3.0165 4.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7741 -141.4411 -162.2444 2.3829 -1.0641 -4.1840

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