GENERAL INFO

Title: 000052841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -670.557188481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2834 1.2879 0.2325 1.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8665 -92.9138 -85.6647 5.5901 2.1861 1.9530

JOB |

Energies

Energy Value Units
SCF Done: -670.557176639 Eh
Zero-point correction 0.246709 Eh
Thermal correction to Energy 0.260262 Eh
Thermal correction to Enthalpy 0.261206 Eh
Thermal correction to Gibbs Free Energy 0.205948 Eh
Sum of electronic and zero-point Energies -670.310468 Eh
Sum of electronic and thermal Energies -670.296915 Eh
Sum of electronic and thermal Enthalpies -670.295971 Eh
Sum of electronic and thermal Free Energies -670.351229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3990 0.7004 -0.9553 1.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4884 -85.3987 -94.1223 3.8358 -1.6538 1.7355

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