GENERAL INFO

Title: 000130769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 3
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: -1090.62904840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6097 -0.3553 -0.2405 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4898 -136.1042 -149.0758 4.0389 -0.0140 4.0449

JOB |

Energies

Energy Value Units
SCF Done: -1090.62908228 Eh
Zero-point correction 0.346751 Eh
Thermal correction to Energy 0.368735 Eh
Thermal correction to Enthalpy 0.369679 Eh
Thermal correction to Gibbs Free Energy 0.294488 Eh
Sum of electronic and zero-point Energies -1090.282332 Eh
Sum of electronic and thermal Energies -1090.260347 Eh
Sum of electronic and thermal Enthalpies -1090.259403 Eh
Sum of electronic and thermal Free Energies -1090.334594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5611 0.6263 -0.2083 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7706 -135.5063 -150.0808 2.6569 2.4169 0.0557

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