GENERAL INFO

Title: 000101895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 1
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: -764.866353287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9098 -0.6677 1.5460 1.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3380 -103.0713 -98.4530 1.8973 4.8296 -4.5264

JOB |

Energies

Energy Value Units
SCF Done: -764.866333663 Eh
Zero-point correction 0.275689 Eh
Thermal correction to Energy 0.292242 Eh
Thermal correction to Enthalpy 0.293186 Eh
Thermal correction to Gibbs Free Energy 0.228794 Eh
Sum of electronic and zero-point Energies -764.590645 Eh
Sum of electronic and thermal Energies -764.574092 Eh
Sum of electronic and thermal Enthalpies -764.573148 Eh
Sum of electronic and thermal Free Energies -764.637539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8489 -0.6907 1.5702 1.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4031 -103.0967 -98.3186 2.4036 4.9203 -3.9275

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