GENERAL INFO

Title: 000051432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 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: -708.636646695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2391 -0.4699 3.1827 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5519 -92.2379 -100.3149 -3.9476 -12.4927 -1.2442

JOB |

Energies

Energy Value Units
SCF Done: -708.636629766 Eh
Zero-point correction 0.250413 Eh
Thermal correction to Energy 0.265544 Eh
Thermal correction to Enthalpy 0.266488 Eh
Thermal correction to Gibbs Free Energy 0.207264 Eh
Sum of electronic and zero-point Energies -708.386217 Eh
Sum of electronic and thermal Energies -708.371086 Eh
Sum of electronic and thermal Enthalpies -708.370141 Eh
Sum of electronic and thermal Free Energies -708.429366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 -0.4436 -3.2973 3.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6831 -91.8599 -101.4346 4.8536 -11.5190 1.2248

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