GENERAL INFO

Title: 000082657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 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: -748.885472256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0941 -2.4332 -2.4709 4.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0454 -107.3116 -107.3337 -3.8494 -7.0406 -4.4185

JOB |

Energies

Energy Value Units
SCF Done: -748.885502703 Eh
Zero-point correction 0.288153 Eh
Thermal correction to Energy 0.304474 Eh
Thermal correction to Enthalpy 0.305418 Eh
Thermal correction to Gibbs Free Energy 0.240840 Eh
Sum of electronic and zero-point Energies -748.597349 Eh
Sum of electronic and thermal Energies -748.581029 Eh
Sum of electronic and thermal Enthalpies -748.580085 Eh
Sum of electronic and thermal Free Energies -748.644663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9899 -2.6819 2.2931 4.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7388 -107.9657 -106.8098 3.8992 -6.6180 4.5594

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