GENERAL INFO

Title: 000182202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118319
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: -592.126663545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4508 1.1755 -0.0818 4.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9598 -68.4524 -78.1886 -3.8367 -0.9969 0.5133

JOB |

Energies

Energy Value Units
SCF Done: -592.126595692 Eh
Zero-point correction 0.191612 Eh
Thermal correction to Energy 0.202819 Eh
Thermal correction to Enthalpy 0.203764 Eh
Thermal correction to Gibbs Free Energy 0.155126 Eh
Sum of electronic and zero-point Energies -591.934983 Eh
Sum of electronic and thermal Energies -591.923776 Eh
Sum of electronic and thermal Enthalpies -591.922832 Eh
Sum of electronic and thermal Free Energies -591.971470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3591 1.4759 -0.1321 4.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1646 -68.9945 -78.1729 -4.4349 -0.9879 0.4620

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