GENERAL INFO

Title: 000223319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2
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: -841.261150216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 1.1804 -0.0032 1.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2829 -108.6335 -100.7614 -0.0502 12.6593 -0.0685

JOB |

Energies

Energy Value Units
SCF Done: -841.261198530 Eh
Zero-point correction 0.300737 Eh
Thermal correction to Energy 0.319714 Eh
Thermal correction to Enthalpy 0.320658 Eh
Thermal correction to Gibbs Free Energy 0.254417 Eh
Sum of electronic and zero-point Energies -840.960462 Eh
Sum of electronic and thermal Energies -840.941485 Eh
Sum of electronic and thermal Enthalpies -840.940541 Eh
Sum of electronic and thermal Free Energies -841.006781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1807 -0.0011 1.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3007 -108.6400 -101.7422 -0.0203 -12.4068 0.0079

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