GENERAL INFO

Title: 000231445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO
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: -941.538776139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1341 3.9086 -2.4341 4.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1515 -127.2386 -126.5723 -5.3232 -0.3507 6.7451

JOB |

Energies

Energy Value Units
SCF Done: -941.538748864 Eh
Zero-point correction 0.360745 Eh
Thermal correction to Energy 0.380786 Eh
Thermal correction to Enthalpy 0.381730 Eh
Thermal correction to Gibbs Free Energy 0.310792 Eh
Sum of electronic and zero-point Energies -941.178004 Eh
Sum of electronic and thermal Energies -941.157963 Eh
Sum of electronic and thermal Enthalpies -941.157019 Eh
Sum of electronic and thermal Free Energies -941.227957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1141 3.7987 2.6029 4.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2431 -125.8932 -127.1387 5.1935 0.0177 -6.6097

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