GENERAL INFO

Title: 000056248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -746.708467241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8088 0.6704 1.7570 4.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3849 -82.9399 -102.1264 -4.1478 1.3024 -0.6581

JOB |

Energies

Energy Value Units
SCF Done: -746.708461891 Eh
Zero-point correction 0.255569 Eh
Thermal correction to Energy 0.272556 Eh
Thermal correction to Enthalpy 0.273500 Eh
Thermal correction to Gibbs Free Energy 0.209776 Eh
Sum of electronic and zero-point Energies -746.452893 Eh
Sum of electronic and thermal Energies -746.435906 Eh
Sum of electronic and thermal Enthalpies -746.434962 Eh
Sum of electronic and thermal Free Energies -746.498685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8501 0.7449 1.6330 4.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7334 -82.8381 -101.9129 -3.8576 0.6967 -1.0163

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