GENERAL INFO

Title: 000189204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -976.271295280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7446 0.7347 1.0083 2.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2218 -122.7068 -143.4720 11.9744 8.6833 0.6665

JOB |

Energies

Energy Value Units
SCF Done: -976.271303550 Eh
Zero-point correction 0.317153 Eh
Thermal correction to Energy 0.335759 Eh
Thermal correction to Enthalpy 0.336703 Eh
Thermal correction to Gibbs Free Energy 0.268545 Eh
Sum of electronic and zero-point Energies -975.954150 Eh
Sum of electronic and thermal Energies -975.935544 Eh
Sum of electronic and thermal Enthalpies -975.934600 Eh
Sum of electronic and thermal Free Energies -976.002758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8204 -0.8894 0.7044 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5627 -124.8830 -142.9271 12.7786 -3.3091 5.4019

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