GENERAL INFO

Title: 000205687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O4
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: -1009.91660656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3004 -2.8860 -2.4007 3.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5413 -121.5068 -123.4817 -9.0951 -7.1681 1.7340

JOB |

Energies

Energy Value Units
SCF Done: -1009.91656958 Eh
Zero-point correction 0.342496 Eh
Thermal correction to Energy 0.364311 Eh
Thermal correction to Enthalpy 0.365255 Eh
Thermal correction to Gibbs Free Energy 0.289952 Eh
Sum of electronic and zero-point Energies -1009.574074 Eh
Sum of electronic and thermal Energies -1009.552259 Eh
Sum of electronic and thermal Enthalpies -1009.551315 Eh
Sum of electronic and thermal Free Energies -1009.626618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2655 3.1451 -2.0542 3.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2886 -121.8292 -124.0143 -9.4929 6.1235 -1.1201

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