GENERAL INFO

Title: 000146869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -786.141084583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5173 0.6542 3.8935 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9871 -104.0936 -100.5191 -1.4654 -7.6324 2.4181

JOB |

Energies

Energy Value Units
SCF Done: -786.141055764 Eh
Zero-point correction 0.297794 Eh
Thermal correction to Energy 0.316712 Eh
Thermal correction to Enthalpy 0.317656 Eh
Thermal correction to Gibbs Free Energy 0.247476 Eh
Sum of electronic and zero-point Energies -785.843262 Eh
Sum of electronic and thermal Energies -785.824344 Eh
Sum of electronic and thermal Enthalpies -785.823400 Eh
Sum of electronic and thermal Free Energies -785.893580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5450 3.9427 0.1129 3.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0594 -100.2045 -104.6593 -7.5426 -2.9537 -1.4787

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