GENERAL INFO

Title: 000005509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -859.935175779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7644 -2.7948 1.4208 3.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7456 -107.2375 -116.6834 -2.7836 -2.2563 3.4051

JOB |

Energies

Energy Value Units
SCF Done: -859.935205630 Eh
Zero-point correction 0.266114 Eh
Thermal correction to Energy 0.283609 Eh
Thermal correction to Enthalpy 0.284553 Eh
Thermal correction to Gibbs Free Energy 0.217865 Eh
Sum of electronic and zero-point Energies -859.669092 Eh
Sum of electronic and thermal Energies -859.651597 Eh
Sum of electronic and thermal Enthalpies -859.650653 Eh
Sum of electronic and thermal Free Energies -859.717340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6509 -3.0650 -0.7725 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8239 -109.1655 -114.6047 1.6208 -3.1951 -4.8042

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