GENERAL INFO

Title: 000031504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: -916.231937515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1169 4.4851 0.0008 6.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1156 -99.7581 -127.1623 19.8212 -0.0977 0.0203

JOB |

Energies

Energy Value Units
SCF Done: -916.231939189 Eh
Zero-point correction 0.291242 Eh
Thermal correction to Energy 0.308756 Eh
Thermal correction to Enthalpy 0.309700 Eh
Thermal correction to Gibbs Free Energy 0.243939 Eh
Sum of electronic and zero-point Energies -915.940698 Eh
Sum of electronic and thermal Energies -915.923184 Eh
Sum of electronic and thermal Enthalpies -915.922239 Eh
Sum of electronic and thermal Free Energies -915.988000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1090 -4.4924 -0.0002 6.0881

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5238 -100.3824 -127.1623 -19.2496 0.0926 0.0175

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