GENERAL INFO

Title: 000070645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.229867721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9562 -6.3434 -1.4365 6.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5688 -83.0250 -73.2186 3.7426 -0.3096 -0.7002

JOB |

Energies

Energy Value Units
SCF Done: -555.229855705 Eh
Zero-point correction 0.207068 Eh
Thermal correction to Energy 0.218481 Eh
Thermal correction to Enthalpy 0.219425 Eh
Thermal correction to Gibbs Free Energy 0.169174 Eh
Sum of electronic and zero-point Energies -555.022788 Eh
Sum of electronic and thermal Energies -555.011374 Eh
Sum of electronic and thermal Enthalpies -555.010430 Eh
Sum of electronic and thermal Free Energies -555.060682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9269 -5.1149 1.2795 6.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1405 -73.5911 -73.0090 -10.1244 -0.8212 0.5148

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