GENERAL INFO

Title: 000090005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2
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: -593.221226401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2824 2.4432 -0.0066 5.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9437 -74.6599 -78.7271 6.9301 -0.0182 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -593.221234826 Eh
Zero-point correction 0.210426 Eh
Thermal correction to Energy 0.223130 Eh
Thermal correction to Enthalpy 0.224074 Eh
Thermal correction to Gibbs Free Energy 0.171485 Eh
Sum of electronic and zero-point Energies -593.010809 Eh
Sum of electronic and thermal Energies -592.998105 Eh
Sum of electronic and thermal Enthalpies -592.997161 Eh
Sum of electronic and thermal Free Energies -593.049750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2296 2.5547 -0.0012 5.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5742 -74.6945 -78.7271 7.1822 -0.0044 0.0037

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