GENERAL INFO

Title: 000076876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48458
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: -516.918748913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1372 -0.9648 -0.0120 0.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7431 -61.5577 -73.6290 2.2485 0.2473 -0.7809

JOB |

Energies

Energy Value Units
SCF Done: -516.918749533 Eh
Zero-point correction 0.187114 Eh
Thermal correction to Energy 0.197125 Eh
Thermal correction to Enthalpy 0.198069 Eh
Thermal correction to Gibbs Free Energy 0.151524 Eh
Sum of electronic and zero-point Energies -516.731635 Eh
Sum of electronic and thermal Energies -516.721625 Eh
Sum of electronic and thermal Enthalpies -516.720681 Eh
Sum of electronic and thermal Free Energies -516.767226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1899 0.9558 -0.0035 0.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4469 -61.9020 -73.6119 -2.4304 0.0473 -0.9670

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