GENERAL INFO

Title: 000295368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O3
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: -1031.80618226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4241 4.9399 3.1590 6.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1857 -132.3893 -135.3765 -1.9770 -1.1263 8.1969

JOB |

Energies

Energy Value Units
SCF Done: -1031.80618600 Eh
Zero-point correction 0.346525 Eh
Thermal correction to Energy 0.368753 Eh
Thermal correction to Enthalpy 0.369697 Eh
Thermal correction to Gibbs Free Energy 0.291009 Eh
Sum of electronic and zero-point Energies -1031.459661 Eh
Sum of electronic and thermal Energies -1031.437433 Eh
Sum of electronic and thermal Enthalpies -1031.436489 Eh
Sum of electronic and thermal Free Energies -1031.515177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3749 -5.8623 0.3944 6.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4919 -126.2032 -142.2080 3.8731 -0.4570 1.4348

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