GENERAL INFO

Title: 000291174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2
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: -785.996310770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0324 -0.3414 -0.4768 2.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9116 -94.1449 -107.9622 10.2128 -2.1256 -3.8720

JOB |

Energies

Energy Value Units
SCF Done: -785.996259690 Eh
Zero-point correction 0.284701 Eh
Thermal correction to Energy 0.302761 Eh
Thermal correction to Enthalpy 0.303706 Eh
Thermal correction to Gibbs Free Energy 0.236059 Eh
Sum of electronic and zero-point Energies -785.711559 Eh
Sum of electronic and thermal Energies -785.693498 Eh
Sum of electronic and thermal Enthalpies -785.692554 Eh
Sum of electronic and thermal Free Energies -785.760201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0420 0.1493 0.5330 2.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3706 -94.0823 -108.7902 -10.8563 -0.2695 -0.7877

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