GENERAL INFO

Title: 000075238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 1
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: -516.918051647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2303 -2.7984 -0.1248 4.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0960 -65.1364 -73.3013 8.6053 0.9085 -0.2000

JOB |

Energies

Energy Value Units
SCF Done: -516.918063351 Eh
Zero-point correction 0.184770 Eh
Thermal correction to Energy 0.196301 Eh
Thermal correction to Enthalpy 0.197245 Eh
Thermal correction to Gibbs Free Energy 0.145585 Eh
Sum of electronic and zero-point Energies -516.733293 Eh
Sum of electronic and thermal Energies -516.721762 Eh
Sum of electronic and thermal Enthalpies -516.720818 Eh
Sum of electronic and thermal Free Energies -516.772479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2034 2.8319 0.0142 4.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7495 -65.4479 -73.2694 8.9353 0.0296 -0.0145

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