GENERAL INFO

Title: 000160648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -669.373717691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4173 3.6586 0.0307 5.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0299 -86.3518 -86.2909 13.5964 -6.8036 1.9407

JOB |

Energies

Energy Value Units
SCF Done: -669.373710245 Eh
Zero-point correction 0.227059 Eh
Thermal correction to Energy 0.238316 Eh
Thermal correction to Enthalpy 0.239260 Eh
Thermal correction to Gibbs Free Energy 0.190290 Eh
Sum of electronic and zero-point Energies -669.146651 Eh
Sum of electronic and thermal Energies -669.135394 Eh
Sum of electronic and thermal Enthalpies -669.134450 Eh
Sum of electronic and thermal Free Energies -669.183420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3992 3.6806 -0.0067 5.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3564 -86.0905 -86.3821 13.6111 -6.7968 1.9656

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