GENERAL INFO

Title: 000093618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65027
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: -632.557719741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9133 2.9354 -2.6492 4.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6033 -85.7350 -87.5450 -2.2402 -0.3989 5.5372

JOB |

Energies

Energy Value Units
SCF Done: -632.557710783 Eh
Zero-point correction 0.239627 Eh
Thermal correction to Energy 0.254234 Eh
Thermal correction to Enthalpy 0.255179 Eh
Thermal correction to Gibbs Free Energy 0.195865 Eh
Sum of electronic and zero-point Energies -632.318084 Eh
Sum of electronic and thermal Energies -632.303476 Eh
Sum of electronic and thermal Enthalpies -632.302532 Eh
Sum of electronic and thermal Free Energies -632.361846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8431 2.6628 -2.9439 4.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1964 -84.6024 -88.6173 -0.9986 -0.5184 5.0801

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