GENERAL INFO

Title: 000170214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102531
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: -554.069139287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4032 -2.8677 -0.0075 2.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8748 -63.2137 -74.2597 16.9088 0.0267 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -554.069105991 Eh
Zero-point correction 0.182811 Eh
Thermal correction to Energy 0.194088 Eh
Thermal correction to Enthalpy 0.195032 Eh
Thermal correction to Gibbs Free Energy 0.145684 Eh
Sum of electronic and zero-point Energies -553.886295 Eh
Sum of electronic and thermal Energies -553.875018 Eh
Sum of electronic and thermal Enthalpies -553.874074 Eh
Sum of electronic and thermal Free Energies -553.923421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5243 2.8481 0.0071 2.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4939 -64.8104 -74.2589 -16.9126 -0.0245 -0.0053

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