GENERAL INFO

Title: 000266708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO4
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: -1051.61988691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7312 -0.2964 0.8333 1.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9801 -124.3459 -134.7183 6.6982 7.3300 2.9099

JOB |

Energies

Energy Value Units
SCF Done: -1051.61988060 Eh
Zero-point correction 0.333764 Eh
Thermal correction to Energy 0.354482 Eh
Thermal correction to Enthalpy 0.355426 Eh
Thermal correction to Gibbs Free Energy 0.284649 Eh
Sum of electronic and zero-point Energies -1051.286116 Eh
Sum of electronic and thermal Energies -1051.265399 Eh
Sum of electronic and thermal Enthalpies -1051.264455 Eh
Sum of electronic and thermal Free Energies -1051.335232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6764 0.3420 -0.8618 1.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9835 -128.2558 -135.6694 -7.1887 -5.7547 -1.0995

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