GENERAL INFO

Title: 000003018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 6
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: -1258.33226980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0002 0.9470 0.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8530 -151.4867 -156.2141 14.9194 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1258.33230933 Eh
Zero-point correction 0.376409 Eh
Thermal correction to Energy 0.403992 Eh
Thermal correction to Enthalpy 0.404936 Eh
Thermal correction to Gibbs Free Energy 0.314223 Eh
Sum of electronic and zero-point Energies -1257.955900 Eh
Sum of electronic and thermal Energies -1257.928318 Eh
Sum of electronic and thermal Enthalpies -1257.927373 Eh
Sum of electronic and thermal Free Energies -1258.018087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0002 -0.9465 0.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0487 -149.2904 -156.2331 -17.6476 0.0004 -0.0003

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