GENERAL INFO

Title: 000193630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115892
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: -592.122422253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5564 -6.1042 1.3188 6.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9830 -79.1470 -77.6170 -10.2612 2.3417 3.4920

JOB |

Energies

Energy Value Units
SCF Done: -592.122426554 Eh
Zero-point correction 0.189390 Eh
Thermal correction to Energy 0.201912 Eh
Thermal correction to Enthalpy 0.202856 Eh
Thermal correction to Gibbs Free Energy 0.148716 Eh
Sum of electronic and zero-point Energies -591.933037 Eh
Sum of electronic and thermal Energies -591.920515 Eh
Sum of electronic and thermal Enthalpies -591.919570 Eh
Sum of electronic and thermal Free Energies -591.973711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4663 -6.0434 1.7118 6.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8753 -79.2162 -78.1786 -8.9700 2.6959 3.8324

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