GENERAL INFO

Title: 000029115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22624
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: -916.177584539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9026 0.3935 0.8804 1.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2357 -109.7926 -125.7039 16.5914 10.6425 4.5990

JOB |

Energies

Energy Value Units
SCF Done: -916.177582791 Eh
Zero-point correction 0.292324 Eh
Thermal correction to Energy 0.310090 Eh
Thermal correction to Enthalpy 0.311035 Eh
Thermal correction to Gibbs Free Energy 0.245269 Eh
Sum of electronic and zero-point Energies -915.885259 Eh
Sum of electronic and thermal Energies -915.867492 Eh
Sum of electronic and thermal Enthalpies -915.866548 Eh
Sum of electronic and thermal Free Energies -915.932314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9496 0.6637 -0.6344 1.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2543 -107.1716 -126.2642 -19.9925 4.1624 1.7305

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