GENERAL INFO

Title: 000144708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79850
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: -516.010414393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6664 -3.1644 -0.0004 3.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0283 -59.7391 -67.1047 -5.0413 -0.0011 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -516.010417470 Eh
Zero-point correction 0.176638 Eh
Thermal correction to Energy 0.188072 Eh
Thermal correction to Enthalpy 0.189016 Eh
Thermal correction to Gibbs Free Energy 0.138642 Eh
Sum of electronic and zero-point Energies -515.833780 Eh
Sum of electronic and thermal Energies -515.822346 Eh
Sum of electronic and thermal Enthalpies -515.821401 Eh
Sum of electronic and thermal Free Energies -515.871776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6422 -3.1770 -0.0004 3.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7442 -60.0316 -67.1048 -4.8753 -0.0003 0.0004

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