GENERAL INFO

Title: 000209785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -863.516562993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0183 -1.4077 -3.5348 3.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6002 -127.6658 -112.0445 1.8927 14.4777 -11.3722

JOB |

Energies

Energy Value Units
SCF Done: -863.516559969 Eh
Zero-point correction 0.333139 Eh
Thermal correction to Energy 0.353741 Eh
Thermal correction to Enthalpy 0.354685 Eh
Thermal correction to Gibbs Free Energy 0.282469 Eh
Sum of electronic and zero-point Energies -863.183421 Eh
Sum of electronic and thermal Energies -863.162819 Eh
Sum of electronic and thermal Enthalpies -863.161875 Eh
Sum of electronic and thermal Free Energies -863.234091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 2.9317 -2.5158 3.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9416 -128.4374 -110.2296 14.6845 -11.6678 0.9919

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