GENERAL INFO

Title: 000233824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.066421445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0150 0.2898 0.7516 2.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3510 -97.8005 -97.4195 -0.1410 2.7183 1.4892

JOB |

Energies

Energy Value Units
SCF Done: -711.066482572 Eh
Zero-point correction 0.294385 Eh
Thermal correction to Energy 0.311917 Eh
Thermal correction to Enthalpy 0.312861 Eh
Thermal correction to Gibbs Free Energy 0.248457 Eh
Sum of electronic and zero-point Energies -710.772098 Eh
Sum of electronic and thermal Energies -710.754565 Eh
Sum of electronic and thermal Enthalpies -710.753621 Eh
Sum of electronic and thermal Free Energies -710.818026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0623 0.4788 0.4754 2.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3736 -97.2134 -98.3778 0.9987 0.9791 1.4766

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