GENERAL INFO

Title: 000184860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112048
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: -1090.55498714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8803 -0.6524 0.3428 2.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2764 -139.9121 -145.9299 -0.2021 -12.5553 4.1158

JOB |

Energies

Energy Value Units
SCF Done: -1090.55492311 Eh
Zero-point correction 0.345135 Eh
Thermal correction to Energy 0.367313 Eh
Thermal correction to Enthalpy 0.368257 Eh
Thermal correction to Gibbs Free Energy 0.288279 Eh
Sum of electronic and zero-point Energies -1090.209788 Eh
Sum of electronic and thermal Energies -1090.187610 Eh
Sum of electronic and thermal Enthalpies -1090.186666 Eh
Sum of electronic and thermal Free Energies -1090.266644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8538 0.0618 -0.7984 2.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3743 -140.0107 -145.1893 11.0715 7.7667 -3.8024

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