GENERAL INFO

Title: 000178786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1015.67865159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3442 -1.4634 0.7470 1.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0066 -125.9445 -134.8318 -4.6713 1.5651 1.5832

JOB |

Energies

Energy Value Units
SCF Done: -1015.67874718 Eh
Zero-point correction 0.357330 Eh
Thermal correction to Energy 0.378474 Eh
Thermal correction to Enthalpy 0.379418 Eh
Thermal correction to Gibbs Free Energy 0.309053 Eh
Sum of electronic and zero-point Energies -1015.321418 Eh
Sum of electronic and thermal Energies -1015.300274 Eh
Sum of electronic and thermal Enthalpies -1015.299329 Eh
Sum of electronic and thermal Free Energies -1015.369695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0401 1.5239 -0.7037 1.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3333 -123.4834 -134.7623 6.7039 -1.8334 1.4851

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