GENERAL INFO

Title: 000079564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51262
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: -670.534776616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6306 0.5841 -0.0009 6.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9247 -84.9875 -89.9456 -2.1019 0.0021 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -670.534774349 Eh
Zero-point correction 0.247951 Eh
Thermal correction to Energy 0.261144 Eh
Thermal correction to Enthalpy 0.262088 Eh
Thermal correction to Gibbs Free Energy 0.206803 Eh
Sum of electronic and zero-point Energies -670.286824 Eh
Sum of electronic and thermal Energies -670.273630 Eh
Sum of electronic and thermal Enthalpies -670.272686 Eh
Sum of electronic and thermal Free Energies -670.327971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6295 0.5964 -0.0017 6.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2031 -84.9840 -89.9457 2.1519 -0.0082 -0.0016

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