GENERAL INFO

Title: 000039831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -477.870725777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6440 -1.1055 2.1650 3.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6641 -62.1692 -62.6744 -2.3806 -1.1263 1.5703

JOB |

Energies

Energy Value Units
SCF Done: -477.870712013 Eh
Zero-point correction 0.170139 Eh
Thermal correction to Energy 0.181339 Eh
Thermal correction to Enthalpy 0.182283 Eh
Thermal correction to Gibbs Free Energy 0.131476 Eh
Sum of electronic and zero-point Energies -477.700573 Eh
Sum of electronic and thermal Energies -477.689373 Eh
Sum of electronic and thermal Enthalpies -477.688429 Eh
Sum of electronic and thermal Free Energies -477.739236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5905 -2.2159 1.1317 3.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1646 -63.2415 -60.7627 -0.1764 -2.8024 0.3153

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