GENERAL INFO

Title: 000216586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O4
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: -1146.11727587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5665 -1.1255 1.0122 2.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1663 -141.6835 -147.8784 2.8202 -3.5049 -1.4925

JOB |

Energies

Energy Value Units
SCF Done: -1146.11724590 Eh
Zero-point correction 0.378296 Eh
Thermal correction to Energy 0.402718 Eh
Thermal correction to Enthalpy 0.403662 Eh
Thermal correction to Gibbs Free Energy 0.322151 Eh
Sum of electronic and zero-point Energies -1145.738950 Eh
Sum of electronic and thermal Energies -1145.714528 Eh
Sum of electronic and thermal Enthalpies -1145.713584 Eh
Sum of electronic and thermal Free Energies -1145.795095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5833 0.9852 1.1111 2.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6084 -142.0263 -148.1129 3.5082 3.8431 1.5954

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