GENERAL INFO

Title: 000283067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2
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: -751.523430198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2340 2.4073 -1.7221 5.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4571 -110.7486 -100.6025 -3.8420 -0.1306 -1.2997

JOB |

Energies

Energy Value Units
SCF Done: -751.523490054 Eh
Zero-point correction 0.351526 Eh
Thermal correction to Energy 0.367483 Eh
Thermal correction to Enthalpy 0.368427 Eh
Thermal correction to Gibbs Free Energy 0.309833 Eh
Sum of electronic and zero-point Energies -751.171964 Eh
Sum of electronic and thermal Energies -751.156007 Eh
Sum of electronic and thermal Enthalpies -751.155063 Eh
Sum of electronic and thermal Free Energies -751.213657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2126 2.5828 -1.5043 5.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5406 -110.6351 -100.8780 -3.9000 -0.4913 -2.1768

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