GENERAL INFO

Title: 000073874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -554.009470935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2205 0.0879 1.0075 1.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1974 -68.1667 -74.8479 -4.8780 -9.3435 -1.0375

JOB |

Energies

Energy Value Units
SCF Done: -554.009468867 Eh
Zero-point correction 0.184722 Eh
Thermal correction to Energy 0.195208 Eh
Thermal correction to Enthalpy 0.196152 Eh
Thermal correction to Gibbs Free Energy 0.147795 Eh
Sum of electronic and zero-point Energies -553.824747 Eh
Sum of electronic and thermal Energies -553.814261 Eh
Sum of electronic and thermal Enthalpies -553.813317 Eh
Sum of electronic and thermal Free Energies -553.861674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2320 0.1147 -1.0024 1.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0064 -68.2432 -75.0088 5.1009 -8.9936 1.2674

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