GENERAL INFO

Title: 000298027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO3
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: -1091.84415336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2722 -0.7625 3.2175 3.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8837 -126.7207 -160.8169 2.1826 -19.6275 -0.3788

JOB |

Energies

Energy Value Units
SCF Done: -1091.84418843 Eh
Zero-point correction 0.371478 Eh
Thermal correction to Energy 0.393141 Eh
Thermal correction to Enthalpy 0.394085 Eh
Thermal correction to Gibbs Free Energy 0.319444 Eh
Sum of electronic and zero-point Energies -1091.472710 Eh
Sum of electronic and thermal Energies -1091.451048 Eh
Sum of electronic and thermal Enthalpies -1091.450104 Eh
Sum of electronic and thermal Free Energies -1091.524745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4908 -0.8433 -3.1009 3.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6095 -126.1974 -159.2168 -2.4221 -19.8993 0.1087

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