GENERAL INFO

Title: 000245126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O3
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: -1071.01979954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6803 -3.4628 -1.5065 3.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1122 -132.7214 -146.7726 28.9002 7.4113 13.3627

JOB |

Energies

Energy Value Units
SCF Done: -1071.01980701 Eh
Zero-point correction 0.374286 Eh
Thermal correction to Energy 0.396797 Eh
Thermal correction to Enthalpy 0.397741 Eh
Thermal correction to Gibbs Free Energy 0.321090 Eh
Sum of electronic and zero-point Energies -1070.645521 Eh
Sum of electronic and thermal Energies -1070.623010 Eh
Sum of electronic and thermal Enthalpies -1070.622066 Eh
Sum of electronic and thermal Free Energies -1070.698717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6877 -3.3497 -1.7401 3.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7290 -134.8781 -144.8838 28.8780 9.5963 14.1998

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