GENERAL INFO

Title: 000091588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58994
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: -593.281039693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8026 -0.0691 0.8772 1.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7491 -78.1468 -78.7052 -1.4556 -3.2397 -1.9830

JOB |

Energies

Energy Value Units
SCF Done: -593.281042824 Eh
Zero-point correction 0.212117 Eh
Thermal correction to Energy 0.223693 Eh
Thermal correction to Enthalpy 0.224638 Eh
Thermal correction to Gibbs Free Energy 0.175131 Eh
Sum of electronic and zero-point Energies -593.068925 Eh
Sum of electronic and thermal Energies -593.057349 Eh
Sum of electronic and thermal Enthalpies -593.056405 Eh
Sum of electronic and thermal Free Energies -593.105912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8057 0.0756 -0.8739 1.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7515 -78.1408 -78.7655 1.4170 3.1581 -1.9677

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