GENERAL INFO

Title: 000086438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 4
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: -1051.54006480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3976 0.2127 -0.3376 0.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8431 -121.8786 -127.2645 10.6473 -10.6338 11.4976

JOB |

Energies

Energy Value Units
SCF Done: -1051.54005062 Eh
Zero-point correction 0.329473 Eh
Thermal correction to Energy 0.352575 Eh
Thermal correction to Enthalpy 0.353520 Eh
Thermal correction to Gibbs Free Energy 0.274477 Eh
Sum of electronic and zero-point Energies -1051.210577 Eh
Sum of electronic and thermal Energies -1051.187475 Eh
Sum of electronic and thermal Enthalpies -1051.186531 Eh
Sum of electronic and thermal Free Energies -1051.265574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4163 -0.1680 -0.3406 0.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8797 -118.4208 -130.5725 9.7744 12.3038 -8.8870

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