GENERAL INFO

Title: 000059039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37978
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: -861.031141579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6861 -0.1522 1.8063 1.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9947 -112.6525 -103.6643 -10.2026 -5.4755 -1.5228

JOB |

Energies

Energy Value Units
SCF Done: -861.031022268 Eh
Zero-point correction 0.290868 Eh
Thermal correction to Energy 0.307557 Eh
Thermal correction to Enthalpy 0.308501 Eh
Thermal correction to Gibbs Free Energy 0.242874 Eh
Sum of electronic and zero-point Energies -860.740155 Eh
Sum of electronic and thermal Energies -860.723465 Eh
Sum of electronic and thermal Enthalpies -860.722521 Eh
Sum of electronic and thermal Free Energies -860.788148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6176 -0.4523 -1.7806 1.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8641 -112.2234 -104.8712 9.0799 -7.3211 3.3630

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