GENERAL INFO

Title: 000064026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40267
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: -916.204612580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1264 1.5521 -1.5764 3.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9386 -127.9021 -114.7746 4.2644 -9.5632 1.2101

JOB |

Energies

Energy Value Units
SCF Done: -916.204619766 Eh
Zero-point correction 0.289405 Eh
Thermal correction to Energy 0.308513 Eh
Thermal correction to Enthalpy 0.309458 Eh
Thermal correction to Gibbs Free Energy 0.241471 Eh
Sum of electronic and zero-point Energies -915.915215 Eh
Sum of electronic and thermal Energies -915.896106 Eh
Sum of electronic and thermal Enthalpies -915.895162 Eh
Sum of electronic and thermal Free Energies -915.963148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1340 0.9480 -1.9906 3.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3837 -125.7242 -117.1405 0.7511 -10.0694 5.0631

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