GENERAL INFO

Title: 000241330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O3
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: -1030.57585189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2445 2.8531 3.2332 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1428 -127.3786 -125.8201 12.1847 -2.6716 2.9811

JOB |

Energies

Energy Value Units
SCF Done: -1030.57580735 Eh
Zero-point correction 0.322461 Eh
Thermal correction to Energy 0.344354 Eh
Thermal correction to Enthalpy 0.345298 Eh
Thermal correction to Gibbs Free Energy 0.268902 Eh
Sum of electronic and zero-point Energies -1030.253346 Eh
Sum of electronic and thermal Energies -1030.231454 Eh
Sum of electronic and thermal Enthalpies -1030.230509 Eh
Sum of electronic and thermal Free Energies -1030.306905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1671 -4.1516 -1.1767 4.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9725 -124.6210 -130.9567 -7.8146 6.6795 2.1261

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