GENERAL INFO

Title: 000100663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 O 3
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: -971.627277831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7596 0.6705 1.1178 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1705 -143.3867 -119.7557 -7.2764 -3.8885 -5.7041

JOB |

Energies

Energy Value Units
SCF Done: -971.627315018 Eh
Zero-point correction 0.323900 Eh
Thermal correction to Energy 0.343467 Eh
Thermal correction to Enthalpy 0.344411 Eh
Thermal correction to Gibbs Free Energy 0.273618 Eh
Sum of electronic and zero-point Energies -971.303415 Eh
Sum of electronic and thermal Energies -971.283848 Eh
Sum of electronic and thermal Enthalpies -971.282904 Eh
Sum of electronic and thermal Free Energies -971.353697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7344 0.5929 -1.1981 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3542 -142.5331 -120.8048 6.8813 -3.6685 7.3173

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