GENERAL INFO

Title: 000094517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 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: -824.056020953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1888 -4.1907 -0.2698 8.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7603 -106.4773 -112.6742 19.6513 -1.1127 -0.3933

JOB |

Energies

Energy Value Units
SCF Done: -824.056034414 Eh
Zero-point correction 0.295278 Eh
Thermal correction to Energy 0.311111 Eh
Thermal correction to Enthalpy 0.312056 Eh
Thermal correction to Gibbs Free Energy 0.252690 Eh
Sum of electronic and zero-point Energies -823.760757 Eh
Sum of electronic and thermal Energies -823.744923 Eh
Sum of electronic and thermal Enthalpies -823.743979 Eh
Sum of electronic and thermal Free Energies -823.803344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1472 4.2638 -0.2275 8.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2297 -106.8975 -112.6945 19.9970 1.0109 0.2502

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