GENERAL INFO

Title: 000027240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -861.078615274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1035 0.4098 -1.0992 5.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6478 -109.5887 -107.7356 -0.6713 -6.1281 12.5480

JOB |

Energies

Energy Value Units
SCF Done: -861.078606053 Eh
Zero-point correction 0.289712 Eh
Thermal correction to Energy 0.307833 Eh
Thermal correction to Enthalpy 0.308777 Eh
Thermal correction to Gibbs Free Energy 0.242096 Eh
Sum of electronic and zero-point Energies -860.788894 Eh
Sum of electronic and thermal Energies -860.770773 Eh
Sum of electronic and thermal Enthalpies -860.769829 Eh
Sum of electronic and thermal Free Energies -860.836510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1324 0.9705 -0.3627 5.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4058 -95.2405 -120.7262 -7.4603 -2.0757 -3.6201

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