GENERAL INFO

Title: 000176611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 3 O 1
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: -1010.48332398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4200 -5.2426 1.0606 6.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7513 -133.4743 -141.0614 16.6386 -1.9913 -2.3669

JOB |

Energies

Energy Value Units
SCF Done: -1010.48332783 Eh
Zero-point correction 0.324278 Eh
Thermal correction to Energy 0.343115 Eh
Thermal correction to Enthalpy 0.344059 Eh
Thermal correction to Gibbs Free Energy 0.277096 Eh
Sum of electronic and zero-point Energies -1010.159050 Eh
Sum of electronic and thermal Energies -1010.140213 Eh
Sum of electronic and thermal Enthalpies -1010.139269 Eh
Sum of electronic and thermal Free Energies -1010.206232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3276 5.3112 1.0107 6.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1293 -134.0021 -141.1167 17.0391 1.8746 2.2265

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