GENERAL INFO

Title: 000023814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -631.743428509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6552 -3.6748 -0.0228 5.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4997 -58.8048 -80.6558 6.7134 3.3259 1.5302

JOB |

Energies

Energy Value Units
SCF Done: -631.743434559 Eh
Zero-point correction 0.231535 Eh
Thermal correction to Energy 0.244642 Eh
Thermal correction to Enthalpy 0.245587 Eh
Thermal correction to Gibbs Free Energy 0.192991 Eh
Sum of electronic and zero-point Energies -631.511899 Eh
Sum of electronic and thermal Energies -631.498792 Eh
Sum of electronic and thermal Enthalpies -631.497848 Eh
Sum of electronic and thermal Free Energies -631.550443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3145 3.7021 -0.0230 5.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8041 -59.1513 -80.5988 -6.5176 -3.5240 1.8196

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