GENERAL INFO

Title: 000195567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 8
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: -1445.56584271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1809 -5.0326 -0.9001 5.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0338 -157.0765 -172.9133 -33.2006 -15.5463 -21.5548

JOB |

Energies

Energy Value Units
SCF Done: -1445.56581667 Eh
Zero-point correction 0.370870 Eh
Thermal correction to Energy 0.398898 Eh
Thermal correction to Enthalpy 0.399843 Eh
Thermal correction to Gibbs Free Energy 0.308951 Eh
Sum of electronic and zero-point Energies -1445.194947 Eh
Sum of electronic and thermal Energies -1445.166918 Eh
Sum of electronic and thermal Enthalpies -1445.165974 Eh
Sum of electronic and thermal Free Energies -1445.256865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2340 2.8975 4.2097 5.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3122 -142.9253 -186.4225 12.3338 34.1920 9.0330

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