GENERAL INFO

Title: 000020380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14896
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: -916.104110407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 -4.9495 -1.3570 5.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1900 -124.0305 -120.3660 3.0786 -6.1213 1.4113

JOB |

Energies

Energy Value Units
SCF Done: -916.104120862 Eh
Zero-point correction 0.286458 Eh
Thermal correction to Energy 0.306432 Eh
Thermal correction to Enthalpy 0.307377 Eh
Thermal correction to Gibbs Free Energy 0.233887 Eh
Sum of electronic and zero-point Energies -915.817663 Eh
Sum of electronic and thermal Energies -915.797689 Eh
Sum of electronic and thermal Enthalpies -915.796744 Eh
Sum of electronic and thermal Free Energies -915.870234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5390 -4.8265 -1.6697 5.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0041 -123.8381 -120.3043 0.9456 -6.1187 1.4550

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