GENERAL INFO

Title: 000051609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.533704177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7627 -1.5451 -0.3410 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3359 -72.5374 -88.4449 2.4115 2.3665 4.0344

JOB |

Energies

Energy Value Units
SCF Done: -632.533748109 Eh
Zero-point correction 0.240281 Eh
Thermal correction to Energy 0.253657 Eh
Thermal correction to Enthalpy 0.254601 Eh
Thermal correction to Gibbs Free Energy 0.201892 Eh
Sum of electronic and zero-point Energies -632.293467 Eh
Sum of electronic and thermal Energies -632.280091 Eh
Sum of electronic and thermal Enthalpies -632.279147 Eh
Sum of electronic and thermal Free Energies -632.331857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6206 1.7851 -0.2849 3.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2903 -72.8893 -88.6845 3.2096 -2.5624 -3.3007

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