GENERAL INFO

Title: 000057557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 2
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: -765.079846362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9507 -0.6753 -0.9140 1.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5952 -88.4848 -106.6607 6.9642 1.7879 0.1592

JOB |

Energies

Energy Value Units
SCF Done: -765.079811298 Eh
Zero-point correction 0.289624 Eh
Thermal correction to Energy 0.307037 Eh
Thermal correction to Enthalpy 0.307981 Eh
Thermal correction to Gibbs Free Energy 0.239784 Eh
Sum of electronic and zero-point Energies -764.790187 Eh
Sum of electronic and thermal Energies -764.772775 Eh
Sum of electronic and thermal Enthalpies -764.771830 Eh
Sum of electronic and thermal Free Energies -764.840028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9135 -0.6112 -0.9938 1.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2082 -89.0711 -106.5112 7.2437 2.5022 1.7483

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