GENERAL INFO

Title: 000237524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2
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: -591.979943708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3219 4.0282 1.7236 4.3933

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0686 -78.4397 -75.6674 2.1889 3.9510 -4.5375

JOB |

Energies

Energy Value Units
SCF Done: -591.979929562 Eh
Zero-point correction 0.188464 Eh
Thermal correction to Energy 0.200063 Eh
Thermal correction to Enthalpy 0.201007 Eh
Thermal correction to Gibbs Free Energy 0.147669 Eh
Sum of electronic and zero-point Energies -591.791466 Eh
Sum of electronic and thermal Energies -591.779867 Eh
Sum of electronic and thermal Enthalpies -591.778923 Eh
Sum of electronic and thermal Free Energies -591.832260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2728 2.5988 3.5310 4.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5847 -74.0668 -79.4643 -0.5073 5.0894 -3.7539

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