GENERAL INFO

Title: 000139445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71357
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: -592.049766259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9612 -1.0337 -0.3364 3.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4661 -69.7419 -77.9785 5.7835 0.3119 -2.5157

JOB |

Energies

Energy Value Units
SCF Done: -592.049779854 Eh
Zero-point correction 0.187442 Eh
Thermal correction to Energy 0.200575 Eh
Thermal correction to Enthalpy 0.201519 Eh
Thermal correction to Gibbs Free Energy 0.146338 Eh
Sum of electronic and zero-point Energies -591.862338 Eh
Sum of electronic and thermal Energies -591.849205 Eh
Sum of electronic and thermal Enthalpies -591.848261 Eh
Sum of electronic and thermal Free Energies -591.903442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1439 0.2533 0.0256 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0210 -67.0258 -78.2424 0.9508 0.2105 -0.0849

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