GENERAL INFO

Title: 000056464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36457
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: -861.125043816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2009 3.7502 -0.2041 4.3532

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8573 -112.1659 -113.3120 4.5950 8.9108 1.6262

JOB |

Energies

Energy Value Units
SCF Done: -861.125039276 Eh
Zero-point correction 0.288961 Eh
Thermal correction to Energy 0.307254 Eh
Thermal correction to Enthalpy 0.308199 Eh
Thermal correction to Gibbs Free Energy 0.241356 Eh
Sum of electronic and zero-point Energies -860.836078 Eh
Sum of electronic and thermal Energies -860.817785 Eh
Sum of electronic and thermal Enthalpies -860.816841 Eh
Sum of electronic and thermal Free Energies -860.883683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4331 3.5667 0.5572 4.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3205 -111.0073 -113.5427 -6.2098 8.2370 -2.1602

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