GENERAL INFO

Title: 000036937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23490
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: -554.025100563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8655 0.2774 -0.8971 3.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6213 -51.7629 -75.5113 1.3088 -2.9182 -0.7904

JOB |

Energies

Energy Value Units
SCF Done: -554.025101266 Eh
Zero-point correction 0.185206 Eh
Thermal correction to Energy 0.195830 Eh
Thermal correction to Enthalpy 0.196774 Eh
Thermal correction to Gibbs Free Energy 0.149649 Eh
Sum of electronic and zero-point Energies -553.839895 Eh
Sum of electronic and thermal Energies -553.829271 Eh
Sum of electronic and thermal Enthalpies -553.828327 Eh
Sum of electronic and thermal Free Energies -553.875453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8711 -0.2907 0.8747 3.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7552 -51.7472 -75.5950 -1.2738 2.8218 -0.5883

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