GENERAL INFO

Title: 000162003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -745.472269548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8435 0.1529 1.8375 8.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3706 -99.0477 -96.5948 8.8970 -1.0100 -1.0689

JOB |

Energies

Energy Value Units
SCF Done: -745.472293565 Eh
Zero-point correction 0.233611 Eh
Thermal correction to Energy 0.248717 Eh
Thermal correction to Enthalpy 0.249661 Eh
Thermal correction to Gibbs Free Energy 0.190179 Eh
Sum of electronic and zero-point Energies -745.238682 Eh
Sum of electronic and thermal Energies -745.223577 Eh
Sum of electronic and thermal Enthalpies -745.222633 Eh
Sum of electronic and thermal Free Energies -745.282115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9250 1.3214 -0.6078 8.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7897 -96.2772 -100.3900 -5.5702 -6.2666 -1.5022

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