GENERAL INFO

Title: 000039604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -785.957981652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4950 2.2448 -0.1494 2.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9503 -106.5070 -105.2739 6.2782 -1.8924 -5.7638

JOB |

Energies

Energy Value Units
SCF Done: -785.957943493 Eh
Zero-point correction 0.285707 Eh
Thermal correction to Energy 0.302736 Eh
Thermal correction to Enthalpy 0.303680 Eh
Thermal correction to Gibbs Free Energy 0.237256 Eh
Sum of electronic and zero-point Energies -785.672236 Eh
Sum of electronic and thermal Energies -785.655208 Eh
Sum of electronic and thermal Enthalpies -785.654264 Eh
Sum of electronic and thermal Free Energies -785.720688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4917 1.9335 1.1520 2.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8133 -100.9089 -110.8099 5.9830 0.9398 -2.6994

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