GENERAL INFO

Title: 000194437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.003824421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6373 1.9260 2.1571 3.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2070 -69.2823 -74.1223 1.9164 3.2148 -3.5123

JOB |

Energies

Energy Value Units
SCF Done: -554.003820701 Eh
Zero-point correction 0.182843 Eh
Thermal correction to Energy 0.194684 Eh
Thermal correction to Enthalpy 0.195628 Eh
Thermal correction to Gibbs Free Energy 0.144210 Eh
Sum of electronic and zero-point Energies -553.820977 Eh
Sum of electronic and thermal Energies -553.809137 Eh
Sum of electronic and thermal Enthalpies -553.808193 Eh
Sum of electronic and thermal Free Energies -553.859611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0281 -2.3646 -1.1570 3.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4728 -74.3151 -67.4294 3.9901 0.4992 -0.9662

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