GENERAL INFO

Title: 000145536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 2 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: -995.585921906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7374 0.3273 -1.4088 1.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6567 -140.8577 -131.9558 -1.6829 3.6138 -9.6873

JOB |

Energies

Energy Value Units
SCF Done: -995.585868046 Eh
Zero-point correction 0.351534 Eh
Thermal correction to Energy 0.372957 Eh
Thermal correction to Enthalpy 0.373901 Eh
Thermal correction to Gibbs Free Energy 0.295904 Eh
Sum of electronic and zero-point Energies -995.234334 Eh
Sum of electronic and thermal Energies -995.212911 Eh
Sum of electronic and thermal Enthalpies -995.211967 Eh
Sum of electronic and thermal Free Energies -995.289964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7461 1.4057 0.3199 1.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5162 -125.9119 -146.7806 3.9720 0.3107 -2.6126

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