GENERAL INFO

Title: 000088571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 2
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: -916.150320088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8513 -1.4445 1.2330 2.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1270 -109.9395 -123.7844 -6.1708 13.1140 4.8555

JOB |

Energies

Energy Value Units
SCF Done: -916.150306034 Eh
Zero-point correction 0.292122 Eh
Thermal correction to Energy 0.310636 Eh
Thermal correction to Enthalpy 0.311580 Eh
Thermal correction to Gibbs Free Energy 0.243221 Eh
Sum of electronic and zero-point Energies -915.858184 Eh
Sum of electronic and thermal Energies -915.839670 Eh
Sum of electronic and thermal Enthalpies -915.838726 Eh
Sum of electronic and thermal Free Energies -915.907086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0462 -1.2033 -1.3369 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9272 -107.9094 -125.7679 2.9647 13.4179 -1.8734

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