GENERAL INFO

Title: 000000994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1202
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: -554.050553075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1054 1.1688 -0.1350 1.6144

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7060 -60.2174 -72.2311 5.6667 3.6075 2.6153

JOB |

Energies

Energy Value Units
SCF Done: -554.050604712 Eh
Zero-point correction 0.184290 Eh
Thermal correction to Energy 0.196003 Eh
Thermal correction to Enthalpy 0.196947 Eh
Thermal correction to Gibbs Free Energy 0.144772 Eh
Sum of electronic and zero-point Energies -553.866315 Eh
Sum of electronic and thermal Energies -553.854602 Eh
Sum of electronic and thermal Enthalpies -553.853658 Eh
Sum of electronic and thermal Free Energies -553.905832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0016 -1.2530 0.1839 1.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5048 -61.1238 -72.4137 -6.8151 -3.5423 1.8592

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