GENERAL INFO

Title: 000014114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9538
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: -592.107234611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 0.3327 2.3135 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0003 -69.0027 -79.1577 -1.9744 9.8147 -0.7513

JOB |

Energies

Energy Value Units
SCF Done: -592.107209409 Eh
Zero-point correction 0.190264 Eh
Thermal correction to Energy 0.202624 Eh
Thermal correction to Enthalpy 0.203568 Eh
Thermal correction to Gibbs Free Energy 0.149206 Eh
Sum of electronic and zero-point Energies -591.916946 Eh
Sum of electronic and thermal Energies -591.904586 Eh
Sum of electronic and thermal Enthalpies -591.903641 Eh
Sum of electronic and thermal Free Energies -591.958003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 -0.9955 2.1148 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0133 -69.9811 -77.9361 1.2451 -9.7547 2.8036

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