GENERAL INFO

Title: 000018899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13232
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: -670.630167854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1248 -1.9115 1.0833 2.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6590 -86.4444 -90.9894 1.1524 -1.7497 -2.4889

JOB |

Energies

Energy Value Units
SCF Done: -670.630191184 Eh
Zero-point correction 0.248503 Eh
Thermal correction to Energy 0.261258 Eh
Thermal correction to Enthalpy 0.262202 Eh
Thermal correction to Gibbs Free Energy 0.207901 Eh
Sum of electronic and zero-point Energies -670.381688 Eh
Sum of electronic and thermal Energies -670.368933 Eh
Sum of electronic and thermal Enthalpies -670.367989 Eh
Sum of electronic and thermal Free Energies -670.422290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1105 -2.1549 0.4652 2.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0170 -85.3209 -91.9961 1.8698 -1.4530 -0.7662

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