GENERAL INFO

Title: 000078375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53159
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: -516.974907656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1256 -4.0562 0.1376 4.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4455 -71.7071 -73.1438 -6.8867 0.0332 1.6279

JOB |

Energies

Energy Value Units
SCF Done: -516.974909875 Eh
Zero-point correction 0.188477 Eh
Thermal correction to Energy 0.198339 Eh
Thermal correction to Enthalpy 0.199283 Eh
Thermal correction to Gibbs Free Energy 0.152672 Eh
Sum of electronic and zero-point Energies -516.786433 Eh
Sum of electronic and thermal Energies -516.776571 Eh
Sum of electronic and thermal Enthalpies -516.775627 Eh
Sum of electronic and thermal Free Energies -516.822238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2152 -4.0313 0.1018 4.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3631 -72.1728 -73.1098 -6.2280 -0.0301 1.5560

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