GENERAL INFO

Title: 000086689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58404
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: -554.039436592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7008 3.1759 -1.1445 4.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4926 -67.9773 -70.4996 6.3264 -2.3505 -1.6120

JOB |

Energies

Energy Value Units
SCF Done: -554.039436303 Eh
Zero-point correction 0.183551 Eh
Thermal correction to Energy 0.195418 Eh
Thermal correction to Enthalpy 0.196362 Eh
Thermal correction to Gibbs Free Energy 0.145627 Eh
Sum of electronic and zero-point Energies -553.855885 Eh
Sum of electronic and thermal Energies -553.844018 Eh
Sum of electronic and thermal Enthalpies -553.843074 Eh
Sum of electronic and thermal Free Energies -553.893809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7772 -3.2331 -0.7236 4.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5087 -67.6838 -71.1457 -7.2521 -0.9292 0.6464

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