GENERAL INFO

Title: 000150309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 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: -941.470953291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0475 0.0010 -0.5127 3.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7246 -121.9594 -131.6023 0.0051 5.6598 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -941.470947822 Eh
Zero-point correction 0.362448 Eh
Thermal correction to Energy 0.381482 Eh
Thermal correction to Enthalpy 0.382426 Eh
Thermal correction to Gibbs Free Energy 0.315473 Eh
Sum of electronic and zero-point Energies -941.108500 Eh
Sum of electronic and thermal Energies -941.089466 Eh
Sum of electronic and thermal Enthalpies -941.088522 Eh
Sum of electronic and thermal Free Energies -941.155475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0453 -0.0008 0.5254 3.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5909 -121.9594 -131.5416 -0.0031 -5.5989 0.0004

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