GENERAL INFO

Title: 000215154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3
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: -916.457420483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 -1.3225 0.0480 1.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1835 -120.3190 -121.4205 8.2047 -0.4460 2.8789

JOB |

Energies

Energy Value Units
SCF Done: -916.457442587 Eh
Zero-point correction 0.307386 Eh
Thermal correction to Energy 0.326438 Eh
Thermal correction to Enthalpy 0.327382 Eh
Thermal correction to Gibbs Free Energy 0.256874 Eh
Sum of electronic and zero-point Energies -916.150057 Eh
Sum of electronic and thermal Energies -916.131005 Eh
Sum of electronic and thermal Enthalpies -916.130061 Eh
Sum of electronic and thermal Free Energies -916.200569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 1.3118 -0.1703 1.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9922 -120.0308 -121.9552 -8.0363 1.1795 2.7975

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