GENERAL INFO

Title: 000116139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93627
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: -859.937811460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1955 0.9279 -2.0978 6.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0451 -111.1296 -112.6813 -1.4291 -2.9187 -3.7398

JOB |

Energies

Energy Value Units
SCF Done: -859.937724804 Eh
Zero-point correction 0.268751 Eh
Thermal correction to Energy 0.285898 Eh
Thermal correction to Enthalpy 0.286842 Eh
Thermal correction to Gibbs Free Energy 0.222174 Eh
Sum of electronic and zero-point Energies -859.668974 Eh
Sum of electronic and thermal Energies -859.651827 Eh
Sum of electronic and thermal Enthalpies -859.650883 Eh
Sum of electronic and thermal Free Energies -859.715551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4245 -1.1211 1.0563 6.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9906 -110.6707 -112.1516 2.6935 3.2661 -3.3452

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