GENERAL INFO

Title: 000231205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO
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: -940.345470052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9897 0.1996 -2.1044 3.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6543 -119.1578 -132.1126 1.1250 3.8052 4.2204

JOB |

Energies

Energy Value Units
SCF Done: -940.345376047 Eh
Zero-point correction 0.337921 Eh
Thermal correction to Energy 0.358473 Eh
Thermal correction to Enthalpy 0.359417 Eh
Thermal correction to Gibbs Free Energy 0.284283 Eh
Sum of electronic and zero-point Energies -940.007455 Eh
Sum of electronic and thermal Energies -939.986903 Eh
Sum of electronic and thermal Enthalpies -939.985959 Eh
Sum of electronic and thermal Free Energies -940.061093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0267 0.1991 -2.0502 3.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5137 -118.6886 -132.4777 0.6565 -3.2859 -4.2172

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