GENERAL INFO

Title: 000075737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47843
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: -593.292283837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3249 -1.6883 -0.6214 1.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8031 -74.3393 -76.8782 10.2472 -4.0812 0.2594

JOB |

Energies

Energy Value Units
SCF Done: -593.292264599 Eh
Zero-point correction 0.211610 Eh
Thermal correction to Energy 0.225033 Eh
Thermal correction to Enthalpy 0.225977 Eh
Thermal correction to Gibbs Free Energy 0.170058 Eh
Sum of electronic and zero-point Energies -593.080655 Eh
Sum of electronic and thermal Energies -593.067232 Eh
Sum of electronic and thermal Enthalpies -593.066287 Eh
Sum of electronic and thermal Free Energies -593.122207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3681 -1.6244 -0.7538 1.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2627 -74.9991 -76.9104 10.1269 -3.3225 0.5498

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