GENERAL INFO

Title: 000095489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -592.108169969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1334 1.2125 0.3825 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0922 -70.2473 -80.5637 -8.2507 -3.3937 -1.0512

JOB |

Energies

Energy Value Units
SCF Done: -592.108196032 Eh
Zero-point correction 0.191827 Eh
Thermal correction to Energy 0.202961 Eh
Thermal correction to Enthalpy 0.203905 Eh
Thermal correction to Gibbs Free Energy 0.153981 Eh
Sum of electronic and zero-point Energies -591.916369 Eh
Sum of electronic and thermal Energies -591.905235 Eh
Sum of electronic and thermal Enthalpies -591.904291 Eh
Sum of electronic and thermal Free Energies -591.954215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0901 -1.2485 -0.3925 1.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2824 -70.8745 -80.5731 8.1593 3.4008 -1.0754

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