GENERAL INFO

Title: 000088633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56352
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: -593.222644039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6350 3.4575 -0.3261 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1658 -76.7100 -78.6021 -9.3332 -0.7513 1.4340

JOB |

Energies

Energy Value Units
SCF Done: -593.222640495 Eh
Zero-point correction 0.211403 Eh
Thermal correction to Energy 0.224242 Eh
Thermal correction to Enthalpy 0.225186 Eh
Thermal correction to Gibbs Free Energy 0.170245 Eh
Sum of electronic and zero-point Energies -593.011237 Eh
Sum of electronic and thermal Energies -592.998399 Eh
Sum of electronic and thermal Enthalpies -592.997454 Eh
Sum of electronic and thermal Free Energies -593.052395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5923 3.5164 0.2986 5.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2565 -76.6009 -78.5657 9.7298 -0.8818 -1.3687

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