GENERAL INFO

Title: 000295367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189932
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: -1031.80693169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4847 -5.5081 -2.5042 6.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8414 -131.0500 -136.7156 -0.2334 -0.6395 7.9611

JOB |

Energies

Energy Value Units
SCF Done: -1031.80697131 Eh
Zero-point correction 0.345820 Eh
Thermal correction to Energy 0.368095 Eh
Thermal correction to Enthalpy 0.369039 Eh
Thermal correction to Gibbs Free Energy 0.290466 Eh
Sum of electronic and zero-point Energies -1031.461151 Eh
Sum of electronic and thermal Energies -1031.438877 Eh
Sum of electronic and thermal Enthalpies -1031.437932 Eh
Sum of electronic and thermal Free Energies -1031.516505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3592 -6.0772 0.1887 6.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2147 -127.1286 -141.8999 -2.0947 -0.8778 2.2883

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