GENERAL INFO

Title: 000096357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64369
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: -555.230004347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5209 1.4260 2.6655 6.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0603 -69.3696 -72.3239 4.7076 9.7628 -1.8008

JOB |

Energies

Energy Value Units
SCF Done: -555.229929747 Eh
Zero-point correction 0.206381 Eh
Thermal correction to Energy 0.218510 Eh
Thermal correction to Enthalpy 0.219454 Eh
Thermal correction to Gibbs Free Energy 0.166143 Eh
Sum of electronic and zero-point Energies -555.023549 Eh
Sum of electronic and thermal Energies -555.011420 Eh
Sum of electronic and thermal Enthalpies -555.010476 Eh
Sum of electronic and thermal Free Energies -555.063787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4492 -2.2997 2.1530 6.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9828 -71.3457 -70.9657 8.5478 -8.0726 2.6292

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