GENERAL INFO

Title: 000210097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1180.81242260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2269 5.5082 3.2544 6.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8137 -145.5844 -134.5765 -8.6854 -6.7809 -4.8024

JOB |

Energies

Energy Value Units
SCF Done: -1180.81241678 Eh
Zero-point correction 0.328458 Eh
Thermal correction to Energy 0.352532 Eh
Thermal correction to Enthalpy 0.353477 Eh
Thermal correction to Gibbs Free Energy 0.270431 Eh
Sum of electronic and zero-point Energies -1180.483959 Eh
Sum of electronic and thermal Energies -1180.459884 Eh
Sum of electronic and thermal Enthalpies -1180.458940 Eh
Sum of electronic and thermal Free Energies -1180.541986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2104 5.3607 -3.4927 6.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6853 -146.1485 -135.4005 9.5208 -7.9854 5.7844

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