GENERAL INFO

Title: 000154758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 1 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: -1013.31039304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3941 -3.4001 -1.8082 3.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8845 -124.2148 -144.5721 0.1634 10.2764 5.5490

JOB |

Energies

Energy Value Units
SCF Done: -1013.31039821 Eh
Zero-point correction 0.311752 Eh
Thermal correction to Energy 0.332101 Eh
Thermal correction to Enthalpy 0.333045 Eh
Thermal correction to Gibbs Free Energy 0.262641 Eh
Sum of electronic and zero-point Energies -1012.998646 Eh
Sum of electronic and thermal Energies -1012.978297 Eh
Sum of electronic and thermal Enthalpies -1012.977353 Eh
Sum of electronic and thermal Free Energies -1013.047757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3452 3.4919 -1.6356 3.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9260 -123.7649 -145.0545 1.3618 -10.2547 -4.6282

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