GENERAL INFO

Title: 000003661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -940.788787897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9895 -2.3095 1.5576 2.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1632 -128.4249 -126.5060 -3.1321 9.0565 11.3087

JOB |

Energies

Energy Value Units
SCF Done: -940.788841541 Eh
Zero-point correction 0.370754 Eh
Thermal correction to Energy 0.389517 Eh
Thermal correction to Enthalpy 0.390461 Eh
Thermal correction to Gibbs Free Energy 0.323396 Eh
Sum of electronic and zero-point Energies -940.418088 Eh
Sum of electronic and thermal Energies -940.399325 Eh
Sum of electronic and thermal Enthalpies -940.398381 Eh
Sum of electronic and thermal Free Energies -940.465446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0015 -2.6768 -0.7555 2.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1309 -134.7418 -120.1721 6.2544 7.3634 -8.3692

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