GENERAL INFO

Title: 000099500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
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: -440.839376876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0783 0.1089 0.0013 1.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9345 -52.9294 -65.0004 7.4370 -0.0053 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -440.839374686 Eh
Zero-point correction 0.173822 Eh
Thermal correction to Energy 0.184057 Eh
Thermal correction to Enthalpy 0.185001 Eh
Thermal correction to Gibbs Free Energy 0.139111 Eh
Sum of electronic and zero-point Energies -440.665553 Eh
Sum of electronic and thermal Energies -440.655318 Eh
Sum of electronic and thermal Enthalpies -440.654374 Eh
Sum of electronic and thermal Free Energies -440.700264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0778 -0.1136 -0.0013 1.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8542 -52.9971 -65.0004 -7.4182 0.0056 -0.0034

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