GENERAL INFO

Title: 000014046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -515.949325295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9219 -1.9267 -0.0918 2.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9652 -79.9027 -65.2078 -5.9098 -1.4073 -1.4071

JOB |

Energies

Energy Value Units
SCF Done: -515.949321863 Eh
Zero-point correction 0.174136 Eh
Thermal correction to Energy 0.186766 Eh
Thermal correction to Enthalpy 0.187710 Eh
Thermal correction to Gibbs Free Energy 0.133442 Eh
Sum of electronic and zero-point Energies -515.775186 Eh
Sum of electronic and thermal Energies -515.762556 Eh
Sum of electronic and thermal Enthalpies -515.761612 Eh
Sum of electronic and thermal Free Energies -515.815880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8479 -1.9572 0.1435 2.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8798 -80.3870 -65.3043 5.1704 -1.4794 1.8952

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