GENERAL INFO

Title: 000149687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82964
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: -592.065785131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2314 1.2241 2.1384 2.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4140 -87.3111 -69.8782 1.8274 3.6896 -7.2292

JOB |

Energies

Energy Value Units
SCF Done: -592.065834466 Eh
Zero-point correction 0.190424 Eh
Thermal correction to Energy 0.202187 Eh
Thermal correction to Enthalpy 0.203132 Eh
Thermal correction to Gibbs Free Energy 0.150181 Eh
Sum of electronic and zero-point Energies -591.875410 Eh
Sum of electronic and thermal Energies -591.863647 Eh
Sum of electronic and thermal Enthalpies -591.862703 Eh
Sum of electronic and thermal Free Energies -591.915654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1218 0.2474 -2.4595 2.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0387 -79.0443 -79.0357 -0.0656 3.5470 11.0639

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