GENERAL INFO

Title: 000161171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -631.364602502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2175 -5.5249 -0.0095 5.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6110 -87.4265 -79.1549 13.5983 -0.8898 -4.3969

JOB |

Energies

Energy Value Units
SCF Done: -631.364609155 Eh
Zero-point correction 0.218733 Eh
Thermal correction to Energy 0.231669 Eh
Thermal correction to Enthalpy 0.232613 Eh
Thermal correction to Gibbs Free Energy 0.178681 Eh
Sum of electronic and zero-point Energies -631.145876 Eh
Sum of electronic and thermal Energies -631.132940 Eh
Sum of electronic and thermal Enthalpies -631.131996 Eh
Sum of electronic and thermal Free Energies -631.185928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1378 -5.5443 0.3657 5.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7116 -87.6594 -79.7814 -12.9666 -0.0400 5.1480

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