GENERAL INFO

Title: 000112520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88030
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: -592.117366053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7164 0.9609 1.5073 5.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0311 -78.8116 -76.6329 -3.2764 -3.6194 3.8607

JOB |

Energies

Energy Value Units
SCF Done: -592.117366162 Eh
Zero-point correction 0.189787 Eh
Thermal correction to Energy 0.202224 Eh
Thermal correction to Enthalpy 0.203168 Eh
Thermal correction to Gibbs Free Energy 0.150445 Eh
Sum of electronic and zero-point Energies -591.927579 Eh
Sum of electronic and thermal Energies -591.915142 Eh
Sum of electronic and thermal Enthalpies -591.914198 Eh
Sum of electronic and thermal Free Energies -591.966922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6910 1.8658 0.0539 5.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4251 -73.7556 -81.7331 4.2746 0.1225 -0.5853

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