GENERAL INFO

Title: 000152663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 3 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: -1085.58255717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9673 -7.9624 -2.6517 8.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2355 -148.8763 -142.4435 4.3284 1.6283 10.3274

JOB |

Energies

Energy Value Units
SCF Done: -1085.58252234 Eh
Zero-point correction 0.324445 Eh
Thermal correction to Energy 0.345584 Eh
Thermal correction to Enthalpy 0.346528 Eh
Thermal correction to Gibbs Free Energy 0.272948 Eh
Sum of electronic and zero-point Energies -1085.258078 Eh
Sum of electronic and thermal Energies -1085.236939 Eh
Sum of electronic and thermal Enthalpies -1085.235995 Eh
Sum of electronic and thermal Free Energies -1085.309574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3152 7.0920 -1.5631 8.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5692 -145.5830 -145.4232 -8.9178 -4.9505 -9.0373

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