GENERAL INFO

Title: 000118099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 1
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: -516.986279153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4315 1.1212 1.1205 3.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5267 -61.8405 -68.3903 2.2454 1.2402 0.9199

JOB |

Energies

Energy Value Units
SCF Done: -516.986246475 Eh
Zero-point correction 0.188351 Eh
Thermal correction to Energy 0.198420 Eh
Thermal correction to Enthalpy 0.199364 Eh
Thermal correction to Gibbs Free Energy 0.152041 Eh
Sum of electronic and zero-point Energies -516.797895 Eh
Sum of electronic and thermal Energies -516.787827 Eh
Sum of electronic and thermal Enthalpies -516.786882 Eh
Sum of electronic and thermal Free Energies -516.834206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5701 -0.8325 -0.9223 3.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4953 -61.6529 -68.1306 -0.1435 0.2971 0.8922

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