GENERAL INFO

Title: 000221863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O5
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: -1180.68239536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6436 -1.3885 4.7821 7.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1974 -149.4508 -151.0369 13.7802 1.5003 -12.5671

JOB |

Energies

Energy Value Units
SCF Done: -1180.68257676 Eh
Zero-point correction 0.331630 Eh
Thermal correction to Energy 0.353509 Eh
Thermal correction to Enthalpy 0.354453 Eh
Thermal correction to Gibbs Free Energy 0.277137 Eh
Sum of electronic and zero-point Energies -1180.350946 Eh
Sum of electronic and thermal Energies -1180.329068 Eh
Sum of electronic and thermal Enthalpies -1180.328123 Eh
Sum of electronic and thermal Free Energies -1180.405440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0553 3.7644 -2.4130 7.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1134 -135.6438 -159.7087 -1.2389 -9.5009 7.0314

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