GENERAL INFO

Title: 000049586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 3
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: -862.264602022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9111 -2.1631 -0.2601 3.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3021 -108.5220 -115.2085 -0.2648 -4.6572 -2.1692

JOB |

Energies

Energy Value Units
SCF Done: -862.264593356 Eh
Zero-point correction 0.312942 Eh
Thermal correction to Energy 0.331168 Eh
Thermal correction to Enthalpy 0.332112 Eh
Thermal correction to Gibbs Free Energy 0.262587 Eh
Sum of electronic and zero-point Energies -861.951652 Eh
Sum of electronic and thermal Energies -861.933425 Eh
Sum of electronic and thermal Enthalpies -861.932481 Eh
Sum of electronic and thermal Free Energies -862.002007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9169 2.1625 0.1881 3.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7896 -108.7712 -114.9840 0.9766 4.7813 -2.3925

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