GENERAL INFO

Title: 000046566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.484834508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3188 -0.2567 1.5320 5.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5409 -87.6718 -87.5494 -4.1173 -2.8436 -4.8013

JOB |

Energies

Energy Value Units
SCF Done: -765.484824340 Eh
Zero-point correction 0.302528 Eh
Thermal correction to Energy 0.320441 Eh
Thermal correction to Enthalpy 0.321385 Eh
Thermal correction to Gibbs Free Energy 0.256520 Eh
Sum of electronic and zero-point Energies -765.182296 Eh
Sum of electronic and thermal Energies -765.164383 Eh
Sum of electronic and thermal Enthalpies -765.163439 Eh
Sum of electronic and thermal Free Energies -765.228305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0477 -0.1790 2.1039 5.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8211 -86.3830 -88.7173 -4.0450 2.8907 -4.9443

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