GENERAL INFO

Title: 000003442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.303729764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7243 -0.7897 -0.4476 3.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3132 -78.9817 -78.7586 -3.8254 -1.4317 1.6144

JOB |

Energies

Energy Value Units
SCF Done: -593.303722408 Eh
Zero-point correction 0.211301 Eh
Thermal correction to Energy 0.224434 Eh
Thermal correction to Enthalpy 0.225378 Eh
Thermal correction to Gibbs Free Energy 0.169533 Eh
Sum of electronic and zero-point Energies -593.092421 Eh
Sum of electronic and thermal Energies -593.079289 Eh
Sum of electronic and thermal Enthalpies -593.078345 Eh
Sum of electronic and thermal Free Energies -593.134189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7294 0.5992 -0.6522 3.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2052 -79.8708 -77.8712 -3.1876 2.4849 -1.3117

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