GENERAL INFO

Title: 000293444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190574
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: -841.281020862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0630 -4.1694 2.2346 4.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5610 -104.8260 -126.1752 -7.6772 12.8314 1.3874

JOB |

Energies

Energy Value Units
SCF Done: -841.281052750 Eh
Zero-point correction 0.302970 Eh
Thermal correction to Energy 0.321366 Eh
Thermal correction to Enthalpy 0.322310 Eh
Thermal correction to Gibbs Free Energy 0.254677 Eh
Sum of electronic and zero-point Energies -840.978082 Eh
Sum of electronic and thermal Energies -840.959687 Eh
Sum of electronic and thermal Enthalpies -840.958743 Eh
Sum of electronic and thermal Free Energies -841.026376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0330 -3.3503 3.3487 4.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2382 -106.3530 -124.8439 -2.6427 14.0200 -4.3740

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