GENERAL INFO

Title: 000137929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70616
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: -516.935233756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5829 3.7111 -2.2195 4.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0075 -76.3669 -68.7728 -3.5215 4.0634 0.9255

JOB |

Energies

Energy Value Units
SCF Done: -516.935242151 Eh
Zero-point correction 0.186882 Eh
Thermal correction to Energy 0.197380 Eh
Thermal correction to Enthalpy 0.198324 Eh
Thermal correction to Gibbs Free Energy 0.149661 Eh
Sum of electronic and zero-point Energies -516.748360 Eh
Sum of electronic and thermal Energies -516.737862 Eh
Sum of electronic and thermal Enthalpies -516.736918 Eh
Sum of electronic and thermal Free Energies -516.785581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8169 -4.1213 1.1766 4.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5152 -73.7703 -72.1421 -3.9422 -0.1804 4.1818

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