GENERAL INFO

Title: 000255456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N3O4
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: -1202.66103464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5600 -4.3314 3.1193 5.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1465 -160.6118 -154.9007 5.4730 6.1743 7.2150

JOB |

Energies

Energy Value Units
SCF Done: -1202.66105752 Eh
Zero-point correction 0.415058 Eh
Thermal correction to Energy 0.441321 Eh
Thermal correction to Enthalpy 0.442265 Eh
Thermal correction to Gibbs Free Energy 0.354597 Eh
Sum of electronic and zero-point Energies -1202.245999 Eh
Sum of electronic and thermal Energies -1202.219737 Eh
Sum of electronic and thermal Enthalpies -1202.218793 Eh
Sum of electronic and thermal Free Energies -1202.306460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6512 4.0233 2.3520 5.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9022 -158.7925 -153.5162 14.1707 -4.2270 -7.1809

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