GENERAL INFO

Title: 000274831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO3
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: -823.036538955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6676 1.4791 -0.1736 1.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6555 -105.5140 -104.6055 8.1258 -7.9945 8.4584

JOB |

Energies

Energy Value Units
SCF Done: -823.036508580 Eh
Zero-point correction 0.283270 Eh
Thermal correction to Energy 0.300725 Eh
Thermal correction to Enthalpy 0.301669 Eh
Thermal correction to Gibbs Free Energy 0.234577 Eh
Sum of electronic and zero-point Energies -822.753238 Eh
Sum of electronic and thermal Energies -822.735783 Eh
Sum of electronic and thermal Enthalpies -822.734839 Eh
Sum of electronic and thermal Free Energies -822.801932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8830 -0.2510 -1.3492 1.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5316 -98.4734 -113.9684 -4.7004 8.0016 5.6851

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