GENERAL INFO

Title: 000264626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O2
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: -1071.93888983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6716 3.6234 -0.5637 4.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3796 -157.0717 -141.6502 4.3665 5.5283 -0.2444

JOB |

Energies

Energy Value Units
SCF Done: -1071.93884728 Eh
Zero-point correction 0.386132 Eh
Thermal correction to Energy 0.405898 Eh
Thermal correction to Enthalpy 0.406843 Eh
Thermal correction to Gibbs Free Energy 0.338890 Eh
Sum of electronic and zero-point Energies -1071.552715 Eh
Sum of electronic and thermal Energies -1071.532949 Eh
Sum of electronic and thermal Enthalpies -1071.532005 Eh
Sum of electronic and thermal Free Energies -1071.599958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6492 -3.6025 -0.7357 4.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3148 -157.1694 -141.1375 4.8881 -4.3839 -0.4475

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