GENERAL INFO

Title: 000099738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.643345054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8409 -2.1930 -1.3864 3.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6780 -77.9906 -87.9660 -2.6171 3.5274 -2.7194

JOB |

Energies

Energy Value Units
SCF Done: -596.643292692 Eh
Zero-point correction 0.263803 Eh
Thermal correction to Energy 0.277741 Eh
Thermal correction to Enthalpy 0.278685 Eh
Thermal correction to Gibbs Free Energy 0.224510 Eh
Sum of electronic and zero-point Energies -596.379490 Eh
Sum of electronic and thermal Energies -596.365552 Eh
Sum of electronic and thermal Enthalpies -596.364608 Eh
Sum of electronic and thermal Free Energies -596.418783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7126 2.4225 -1.2555 3.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7848 -78.5957 -88.1862 -3.0537 -3.1533 2.4704

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