GENERAL INFO

Title: 000058393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 1
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: -689.983868839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4929 0.7502 0.5577 1.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6475 -94.7722 -89.5403 1.2399 3.9401 -0.1758

JOB |

Energies

Energy Value Units
SCF Done: -689.983842293 Eh
Zero-point correction 0.285425 Eh
Thermal correction to Energy 0.302085 Eh
Thermal correction to Enthalpy 0.303030 Eh
Thermal correction to Gibbs Free Energy 0.239202 Eh
Sum of electronic and zero-point Energies -689.698417 Eh
Sum of electronic and thermal Energies -689.681757 Eh
Sum of electronic and thermal Enthalpies -689.680813 Eh
Sum of electronic and thermal Free Energies -689.744641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3183 -0.9847 -0.2100 1.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7155 -93.1511 -92.1299 2.7733 -2.3275 -2.3891

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