GENERAL INFO

Title: 000298234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO5
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: -1012.59431999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 0.4691 -3.6502 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8696 -124.2680 -116.5188 4.1286 -0.3563 -0.3513

JOB |

Energies

Energy Value Units
SCF Done: -1012.59431347 Eh
Zero-point correction 0.321096 Eh
Thermal correction to Energy 0.340963 Eh
Thermal correction to Enthalpy 0.341908 Eh
Thermal correction to Gibbs Free Energy 0.271304 Eh
Sum of electronic and zero-point Energies -1012.273218 Eh
Sum of electronic and thermal Energies -1012.253350 Eh
Sum of electronic and thermal Enthalpies -1012.252406 Eh
Sum of electronic and thermal Free Energies -1012.323009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1042 2.4655 2.7327 3.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1871 -121.4417 -119.8701 -3.7556 2.9830 3.2425

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