GENERAL INFO

Title: 000195687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1297.44819949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4538 1.3397 2.1689 5.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3292 -168.2302 -167.8365 13.8657 -15.1048 4.1559

JOB |

Energies

Energy Value Units
SCF Done: -1297.44819588 Eh
Zero-point correction 0.397501 Eh
Thermal correction to Energy 0.422060 Eh
Thermal correction to Enthalpy 0.423005 Eh
Thermal correction to Gibbs Free Energy 0.341883 Eh
Sum of electronic and zero-point Energies -1297.050695 Eh
Sum of electronic and thermal Energies -1297.026135 Eh
Sum of electronic and thermal Enthalpies -1297.025191 Eh
Sum of electronic and thermal Free Energies -1297.106313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2739 1.9935 -2.0243 5.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2597 -165.4736 -170.4546 -11.6908 -17.0984 -2.9402

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