GENERAL INFO

Title: 000144632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77053
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: -516.923282013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0611 -3.6353 -1.7613 4.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4665 -68.6809 -72.1474 -11.8991 -4.5835 -10.5231

JOB |

Energies

Energy Value Units
SCF Done: -516.923284388 Eh
Zero-point correction 0.184159 Eh
Thermal correction to Energy 0.195878 Eh
Thermal correction to Enthalpy 0.196822 Eh
Thermal correction to Gibbs Free Energy 0.145394 Eh
Sum of electronic and zero-point Energies -516.739126 Eh
Sum of electronic and thermal Energies -516.727406 Eh
Sum of electronic and thermal Enthalpies -516.726462 Eh
Sum of electronic and thermal Free Energies -516.777891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7172 -3.8828 -2.2311 4.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4036 -73.6729 -74.6796 -9.3107 -1.8293 -11.2017

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