GENERAL INFO

Title: 000013307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 3
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: -954.511986074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 2.1466 0.8306 2.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7789 -127.6099 -125.2551 -8.9151 -2.0767 5.4171

JOB |

Energies

Energy Value Units
SCF Done: -954.511950434 Eh
Zero-point correction 0.316093 Eh
Thermal correction to Energy 0.334240 Eh
Thermal correction to Enthalpy 0.335185 Eh
Thermal correction to Gibbs Free Energy 0.268002 Eh
Sum of electronic and zero-point Energies -954.195858 Eh
Sum of electronic and thermal Energies -954.177710 Eh
Sum of electronic and thermal Enthalpies -954.176766 Eh
Sum of electronic and thermal Free Energies -954.243949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6150 -2.1607 -0.7236 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7789 -125.9289 -125.8803 9.7721 1.3400 5.4765

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