GENERAL INFO

Title: 000295168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO3
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: -1090.64635817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0059 2.2001 -2.6747 3.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4589 -140.1368 -137.7824 13.9617 -13.7288 0.2365

JOB |

Energies

Energy Value Units
SCF Done: -1090.64629095 Eh
Zero-point correction 0.346798 Eh
Thermal correction to Energy 0.369033 Eh
Thermal correction to Enthalpy 0.369977 Eh
Thermal correction to Gibbs Free Energy 0.288752 Eh
Sum of electronic and zero-point Energies -1090.299493 Eh
Sum of electronic and thermal Energies -1090.277258 Eh
Sum of electronic and thermal Enthalpies -1090.276314 Eh
Sum of electronic and thermal Free Energies -1090.357539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0239 1.8696 2.9089 3.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3546 -140.9373 -137.3045 -11.5240 -15.0649 -0.8218

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