GENERAL INFO

Title: 000049495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -939.602940694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6359 -1.3493 -1.6491 4.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6412 -98.3397 -126.9862 -8.1393 -6.0573 -6.4962

JOB |

Energies

Energy Value Units
SCF Done: -939.602943816 Eh
Zero-point correction 0.347169 Eh
Thermal correction to Energy 0.366780 Eh
Thermal correction to Enthalpy 0.367724 Eh
Thermal correction to Gibbs Free Energy 0.298156 Eh
Sum of electronic and zero-point Energies -939.255775 Eh
Sum of electronic and thermal Energies -939.236164 Eh
Sum of electronic and thermal Enthalpies -939.235220 Eh
Sum of electronic and thermal Free Energies -939.304788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7380 -0.0186 -1.9460 4.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1360 -96.7256 -128.4344 6.2796 -7.5920 2.1295

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