GENERAL INFO

Title: 000075451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49055
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: -554.069062164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8938 0.1001 1.8605 3.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7106 -63.5210 -79.2139 -0.2915 -2.2097 -0.7720

JOB |

Energies

Energy Value Units
SCF Done: -554.069064394 Eh
Zero-point correction 0.184006 Eh
Thermal correction to Energy 0.195953 Eh
Thermal correction to Enthalpy 0.196897 Eh
Thermal correction to Gibbs Free Energy 0.143613 Eh
Sum of electronic and zero-point Energies -553.885058 Eh
Sum of electronic and thermal Energies -553.873111 Eh
Sum of electronic and thermal Enthalpies -553.872167 Eh
Sum of electronic and thermal Free Energies -553.925452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8975 -0.1006 1.8548 3.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2367 -63.5192 -79.3184 -0.2710 2.1978 0.7485

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