GENERAL INFO

Title: 000232318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O2
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: -916.213679321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5531 -2.5414 1.1057 3.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9474 -122.7083 -128.7439 -9.8380 2.9446 -3.3206

JOB |

Energies

Energy Value Units
SCF Done: -916.213647325 Eh
Zero-point correction 0.293263 Eh
Thermal correction to Energy 0.311234 Eh
Thermal correction to Enthalpy 0.312178 Eh
Thermal correction to Gibbs Free Energy 0.244352 Eh
Sum of electronic and zero-point Energies -915.920384 Eh
Sum of electronic and thermal Energies -915.902413 Eh
Sum of electronic and thermal Enthalpies -915.901469 Eh
Sum of electronic and thermal Free Energies -915.969295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7155 2.4405 -1.0944 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1101 -121.4134 -128.5974 9.8039 -2.8781 -3.7368

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